3-[3-(3,5-dimethylphenyl)propanoyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 405517
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cc(cc(c1)C)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H31N5O5/c1-16-11-17(2)13-19(12-16)5-6-23(32)30-8-7-21-25(22(35-4)14-24(33)31(21)10-9-30)26(34)27-15-20-18(3)28-36-29-20/h11-14H,5-10,15H2,1-4H3,(H,27,34)
• InChIKey: XVMAICRUCRQRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethylphenyl)propanoyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[3-(3,5-dimethylphenyl)propanoyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[3-(3,5-dimethylphenyl)propanoyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.285249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6172884
• LogD (pH = 7.4): 0.6172887
• Log P: 0.61728925
• 摩尔折射率: 137.0186 cm^3
• 极化性: 50.392155 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.35
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 6