methyl 7-oxo-3-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 376396
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccncc1)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C22H23N3O4S/c1-28-22(27)21-18-4-8-24(13-16-2-6-23-7-3-16)9-10-25(18)20(26)12-19(21)29-14-17-5-11-30-15-17/h2-3,5-7,11-12,15H,4,8-10,13-14H2,1H3
• InChIKey: GNOJJQYAPHZRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(4-pyridinylmethyl)-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24578923
• LogD (pH = 7.4): 1.2888469
• Log P: 1.5326929
• 摩尔折射率: 116.5139 cm^3
• 极化性: 43.88904 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.61
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6