3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)-4-chloro-N-methylbenzamide

• ChemBase编号: 680989
• 分子式: C19H29ClN4O2
• 平均质量: 380.91216
• 单一同位素质量: 380.19790387
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)N(CCCN1CCCCCC1)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(CCCN1CCCCCC1)C)Cl
• InChI: InChI=1S/C19H29ClN4O2/c1-21-18(25)15-8-9-16(20)17(14-15)22-19(26)23(2)10-7-13-24-11-5-3-4-6-12-24/h8-9,14H,3-7,10-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: ODTBOTLIAUIKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)-4-chloro-N-methylbenzamide
• IUPAC传统名: 3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)-4-chloro-N-methylbenzamide
• 别名: 3-({[(3-azepan-1-ylpropyl)(methyl)amino]carbonyl}amino)-4-chloro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.930819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.031305
• LogD (pH = 7.4): 0.17525148
• Log P: 2.376663
• 摩尔折射率: 107.7985 cm^3
• 极化性: 40.28847 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6