N-[4-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 467565
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(NC(Cc1cscc1)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-3-4-18(22)21-17-7-5-15(6-8-17)12-19(23)20-14(2)11-16-9-10-24-13-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: KZESQWFSZPQYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[1-methyl-2-(3-thienyl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.158459
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6206937
• LogD (pH = 7.4): 3.6206937
• Log P: 3.6206937
• 摩尔折射率: 99.0676 cm^3
• 极化性: 37.545673 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8