4-chloro-N-cyclopropyl-2-propanamido-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 641253
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: C(=O)(c1c(NC(=O)CC)cc(cc1)Cl)N(C1CC1)Cc1ncccc1
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H20ClN3O2/c1-2-18(24)22-17-11-13(20)6-9-16(17)19(25)23(15-7-8-15)12-14-5-3-4-10-21-14/h3-6,9-11,15H,2,7-8,12H2,1H3,(H,22,24)
• InChIKey: TXMQXVGBVHHYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclopropyl-2-propanamido-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-chloro-N-cyclopropyl-2-propanamido-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-chloro-N-cyclopropyl-2-(propionylamino)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.46427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.499705
• LogD (pH = 7.4): 3.5171354
• Log P: 3.5173662
• 摩尔折射率: 98.3692 cm^3
• 极化性: 37.099564 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.5
• LOG S: -2.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6