4-methyl-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 677997
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C20H26N4OS/c1-23-12-4-13-24(15-14-23)20(25)22-18-6-8-19(9-7-18)26-16-10-17-5-2-3-11-21-17/h2-3,5-9,11H,4,10,12-16H2,1H3,(H,22,25)
• InChIKey: XYBZQYFAWFLXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.17
• LOG S: -2.46
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 109.7476 cm^3
• 极化性: 41.69567 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.446804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1672932
• LogD (pH = 7.4): 1.8634951
• Log P: 2.5815666