methyl 3-[2-(4-methylphenoxy)acetyl]-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: 315153
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(cc1)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C27H35N3O6/c1-20-6-8-21(9-7-20)36-19-25(32)29-13-10-22-26(27(33)34-2)23(18-24(31)30(22)15-14-29)35-17-16-28-11-4-3-5-12-28/h6-9,18H,3-5,10-17,19H2,1-2H3
• InChIKey: MHNGSNYNACIEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-methylphenoxy)acetyl]-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-[2-(4-methylphenoxy)acetyl]-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-[(4-methylphenoxy)acetyl]-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

• Acid pKa: 16.571236
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.461402
• LogD (pH = 7.4): 0.20160043
• Log P: 1.647207
• 摩尔折射率: 137.7754 cm^3
• 极化性: 52.364456 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.93
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 8