methyl 3-(3-ethynylbenzoyl)-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: 354527
• 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(C(=O)c1cc(C#C)ccc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C27H31N3O5/c1-3-20-8-7-9-21(18-20)26(32)29-13-10-22-25(27(33)34-2)23(19-24(31)30(22)15-14-29)35-17-16-28-11-5-4-6-12-28/h1,7-9,18-19H,4-6,10-17H2,2H3
• InChIKey: GNDUXMQBPNLMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-ethynylbenzoyl)-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-(3-ethynylbenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-ethynylbenzoyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-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): -1.4867175
• LogD (pH = 7.4): 0.1762852
• Log P: 1.6218919
• 摩尔折射率: 132.6149 cm^3
• 极化性: 50.42776 Å^3
• 极化表面积: 79.39 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: 2.6
• LOG S: -4.55
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7