N-(4-{[(butan-2-yl)(thiophen-3-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 548743
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)Cc1ccc(NC(=O)C2CC2)cc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(cc1)NC(=O)C1CC1)Cc1cscc1)C
• InChI: InChI=1S/C21H26N2O2S/c1-3-15(2)23(13-17-10-11-26-14-17)20(24)12-16-4-8-19(9-5-16)22-21(25)18-6-7-18/h4-5,8-11,14-15,18H,3,6-7,12-13H2,1-2H3,(H,22,25)
• InChIKey: PLPBANCXRHYDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(butan-2-yl)(thiophen-3-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(4-{[(sec-butyl)(thiophen-3-ylmethyl)carbamoyl]methyl}phenyl)cyclopropanecarboxamide
• 别名: N-(4-{2-[sec-butyl(3-thienylmethyl)amino]-2-oxoethyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0231695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0697308
• LogD (pH = 7.4): 4.0697308
• Log P: 4.0697308
• 摩尔折射率: 106.6532 cm^3
• 极化性: 40.498386 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8