N-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 479490
• 分子式: C19H22ClN3OS
• 平均质量: 375.91548
• 单一同位素质量: 375.11721102
• SMILES: C(=O)(Nc1c(SCc2cc(Cl)ccc2)cccc1)N1CCCNCC1
• Canonical SMILES: Clc1cccc(c1)CSc1ccccc1NC(=O)N1CCCNCC1
• InChI: InChI=1S/C19H22ClN3OS/c20-16-6-3-5-15(13-16)14-25-18-8-2-1-7-17(18)22-19(24)23-11-4-9-21-10-12-23/h1-3,5-8,13,21H,4,9-12,14H2,(H,22,24)
• InChIKey: NOZNBBINEQIGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}phenyl)-1,4-diazepane-1-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]phenyl}-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.43045
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8237381
• LogD (pH = 7.4): 2.457199
• Log P: 3.7017512
• 摩尔折射率: 107.2374 cm^3
• 极化性: 40.84855 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4