6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(quinolin-7-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 525689
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(OC)ccc1)Cc1cc2ncccc2cc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccc3c(c2)nccc3)CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C29H30N4O3/c1-35-26-9-4-6-23(14-26)21-36-27-18-32(16-22-10-11-24-7-5-13-31-28(24)15-22)20-29(34)33(19-27)17-25-8-2-3-12-30-25/h2-15,27H,16-21H2,1H3
• InChIKey: ICFKXXAWFDDLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(quinolin-7-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(quinolin-7-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-4-(7-quinolinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8445445
• LogD (pH = 7.4): 3.0869446
• Log P: 3.187031
• 摩尔折射率: 137.9762 cm^3
• 极化性: 55.191757 Å^3
• 极化表面积: 67.79 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: 4.2
• LOG S: -2.76
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7