methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(quinoline-6-carbonyl)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 857106
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O5/c1-33-24(31)8-12-28-14-21(34-17-18-6-10-26-11-7-18)15-29(16-23(28)30)25(32)20-4-5-22-19(13-20)3-2-9-27-22/h2-7,9-11,13,21H,8,12,14-17H2,1H3
• InChIKey: MSRDGUYTRAQRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(quinoline-6-carbonyl)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(quinoline-6-carbonyl)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[2-oxo-6-(4-pyridinylmethoxy)-4-(6-quinolinylcarbonyl)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 18.430706
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6386147
• LogD (pH = 7.4): 0.7545432
• Log P: 0.7562431
• 摩尔折射率: 123.3048 cm^3
• 极化性: 48.828556 Å^3
• 极化表面积: 101.93 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: 2.64
• LOG S: -2.24
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7