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

• ChemBase编号: 847270
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C26H31N5O5/c1-17-5-7-19(8-6-17)9-10-23(32)30-12-11-21-25(22(35-4)15-24(33)31(21)14-13-30)26(34)29(3)16-20-18(2)27-36-28-20/h5-8,15H,9-14,16H2,1-4H3
• InChIKey: YUQXLFRFEMNEKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32754233
• LogD (pH = 7.4): 0.3275439
• Log P: 0.3275439
• 摩尔折射率: 136.8741 cm^3
• 极化性: 50.466816 Å^3
• 极化表面积: 109.08 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: 0
• Log P: 1.1
• LOG S: -3.26
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6