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

• ChemBase编号: 349481
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ncc1)cccc3)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C28H34N4O4/c1-35-28(34)27-24-10-14-31(20-21-9-11-29-23-8-4-3-7-22(21)23)15-16-32(24)26(33)19-25(27)36-18-17-30-12-5-2-6-13-30/h3-4,7-9,11,19H,2,5-6,10,12-18,20H2,1H3
• InChIKey: SGPNZAKPRYMYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(quinolin-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(quinolin-4-ylmethyl)-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-quinolinylmethyl)-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): -3.3409605
• LogD (pH = 7.4): 0.09121941
• Log P: 2.2721155
• 摩尔折射率: 141.0348 cm^3
• 极化性: 54.980614 Å^3
• 极化表面积: 75.21 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: 3.46
• LOG S: -2.34
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7