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

• ChemBase编号: 318932
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)C)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H29N3O5/c1-18-14-20(4-5-22(18)32-2)16-28-11-8-21-25(26(31)33-3)23(15-24(30)29(21)13-12-28)34-17-19-6-9-27-10-7-19/h4-7,9-10,14-15H,8,11-13,16-17H2,1-3H3
• InChIKey: LJRUNFHBXLUPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methoxy-3-methylbenzyl)-7-oxo-9-(4-pyridinylmethoxy)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07130741
• LogD (pH = 7.4): 1.7015893
• Log P: 2.108001
• 摩尔折射率: 130.9125 cm^3
• 极化性: 49.499516 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.24
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6