3-(3-cyclohexylpropanoyl)-9-methoxy-N-methyl-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: 846573
• 分子式: C25H35N5O5
• 平均质量: 485.5759
• 单一同位素质量: 485.26381925
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCC1CCCCC1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C25H35N5O5/c1-17-19(27-35-26-17)16-28(2)25(33)24-20-11-12-29(13-14-30(20)23(32)15-21(24)34-3)22(31)10-9-18-7-5-4-6-8-18/h15,18H,4-14,16H2,1-3H3
• InChIKey: FOQVQSYEASDOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclohexylpropanoyl)-9-methoxy-N-methyl-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-cyclohexylpropanoyl)-9-methoxy-N-methyl-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-cyclohexylpropanoyl)-9-methoxy-N-methyl-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2818845
• LogD (pH = 7.4): 0.2818864
• Log P: 0.2818864
• 摩尔折射率: 132.8883 cm^3
• 极化性: 49.453346 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: 1.69
• LOG S: -2.99
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6