methyl 3-[(4-methoxy-2,3-dimethylphenyl)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: 374245
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(c(cc1)OC)C)C)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C27H31N3O5/c1-18-19(2)23(33-3)6-5-21(18)16-29-12-9-22-26(27(32)34-4)24(15-25(31)30(22)14-13-29)35-17-20-7-10-28-11-8-20/h5-8,10-11,15H,9,12-14,16-17H2,1-4H3
• InChIKey: RPIPBMKHLCKFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-2,3-dimethylphenyl)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-2,3-dimethylphenyl)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-2,3-dimethylbenzyl)-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): 0.1974223
• LogD (pH = 7.4): 2.0404553
• Log P: 2.6214225
• 摩尔折射率: 135.9537 cm^3
• 极化性: 51.262474 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: 3.33
• LOG S: -3.63
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6