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

• ChemBase编号: 342318
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)c2c(nccc2)C)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cccnc1C
• InChI: InChI=1S/C26H28N4O4/c1-19-24(6-4-12-28-19)26(32)30-16-23(34-18-21-5-3-11-27-13-21)15-29(25(31)17-30)14-20-7-9-22(33-2)10-8-20/h3-13,23H,14-18H2,1-2H3
• InChIKey: OUGVUORQZMKMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(2-methylpyridine-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(2-methylpyridine-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(2-methyl-3-pyridinyl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388575
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1138334
• LogD (pH = 7.4): 1.2167847
• Log P: 1.218198
• 摩尔折射率: 127.3408 cm^3
• 极化性: 48.902523 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.18
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6