methyl 3-(4-ethenylbenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 356994
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C=C)cc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C27H33N3O5/c1-3-20-7-9-21(10-8-20)26(32)29-14-11-22-25(27(33)34-2)23(19-24(31)30(22)16-15-29)35-18-17-28-12-5-4-6-13-28/h3,7-10,19H,1,4-6,11-18H2,2H3
• InChIKey: DVHIYFYDIIEOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-ethenylbenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-ethenylbenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(4-vinylbenzoyl)-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): -0.9008507
• LogD (pH = 7.4): 0.76215196
• Log P: 2.2077587
• 摩尔折射率: 137.1289 cm^3
• 极化性: 51.357124 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.88
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7