9-methoxy-7-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 500333
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCC1CCOc3c(C1)cccc3)CCNCC2
• InChI: InChI=1S/C22H27N3O4/c1-28-19-13-20(26)25-10-9-23-8-6-17(25)21(19)22(27)24-14-15-7-11-29-18-5-3-2-4-16(18)12-15/h2-5,13,15,23H,6-12,14H2,1H3,(H,24,27)
• InChIKey: ASXBEJQBXMJCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.266798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.94746
• LogD (pH = 7.4): -0.22674303
• Log P: 0.3669069
• 摩尔折射率: 112.1667 cm^3
• 极化性: 42.44551 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.1
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4