4-chloro-N-cyclopropyl-2-propanamido-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 715592
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: C(=O)(c1c(NC(=O)CC)cc(cc1)Cl)N(C1CC1)Cc1cscc1
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C18H19ClN2O2S/c1-2-17(22)20-16-9-13(19)3-6-15(16)18(23)21(14-4-5-14)10-12-7-8-24-11-12/h3,6-9,11,14H,2,4-5,10H2,1H3,(H,20,22)
• InChIKey: HAKJHICYXCFGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclopropyl-2-propanamido-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-chloro-N-cyclopropyl-2-propanamido-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-chloro-N-cyclopropyl-2-(propionylamino)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.464525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4340086
• LogD (pH = 7.4): 4.4340053
• Log P: 4.4340086
• 摩尔折射率: 98.1541 cm^3
• 极化性: 36.670788 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6