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

• ChemBase编号: 391371
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCc1ccc(cc1)OC)C)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C28H33N3O5/c1-20(4-5-21-6-8-23(34-2)9-7-21)30-15-12-24-27(28(33)35-3)25(18-26(32)31(24)17-16-30)36-19-22-10-13-29-14-11-22/h6-11,13-14,18,20H,4-5,12,15-17,19H2,1-3H3
• InChIKey: FROMVVICUYHDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(4-methoxyphenyl)butan-2-yl]-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-(4-methoxyphenyl)butan-2-yl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(4-methoxyphenyl)-1-methylpropyl]-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): 4.0179834E-4
• LogD (pH = 7.4): 1.8772799
• Log P: 2.7443845
• 摩尔折射率: 139.6461 cm^3
• 极化性: 53.18056 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.54
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8