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

• ChemBase编号: 321506
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: N1(C(=O)c2c(nccc2)SC)CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1cccnc1SC
• InChI: InChI=1S/C26H28N4O4S/c1-33-21-7-5-19(6-8-21)14-29-15-22(34-18-20-9-12-27-13-10-20)16-30(17-24(29)31)26(32)23-4-3-11-28-25(23)35-2/h3-13,22H,14-18H2,1-2H3
• InChIKey: DJEJHAIVZDITLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.388556
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2048016
• LogD (pH = 7.4): 2.3079681
• Log P: 2.3095024
• 摩尔折射率: 135.8217 cm^3
• 极化性: 52.044315 Å^3
• 极化表面积: 84.86 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: 3.46
• LOG S: -3.11
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6