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

• ChemBase编号: 529560
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C29H30N4O3/c1-35-25-10-8-22(9-11-25)16-33-19-26(36-21-23-5-4-13-30-15-23)18-32(20-29(33)34)17-24-12-14-31-28-7-3-2-6-27(24)28/h2-15,26H,16-21H2,1H3
• InChIKey: MIMXYWRSFYYPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(4-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): 1.3627325
• LogD (pH = 7.4): 2.8911977
• Log P: 3.105559
• 摩尔折射率: 138.4984 cm^3
• 极化性: 55.191628 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: -2.37
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7