3-cyclopropaneamido-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 613055
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C19H22N2O2S/c1-12-4-5-15(10-16(12)20-18(22)14-6-7-14)19(23)21(3)11-17-13(2)8-9-24-17/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,20,22)
• InChIKey: QFWIKJRNJYSIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N,4-dimethyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.7912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9529421
• LogD (pH = 7.4): 3.952942
• Log P: 3.9529421
• 摩尔折射率: 98.7769 cm^3
• 极化性: 36.44881 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5