N-cycloheptyl-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 592589
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(NC(C(=O)NC1CCCCCC1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NC1CCCCCC1
• InChI: InChI=1S/C16H24N2O2S/c1-16(2,18-14(19)13-10-7-11-21-13)15(20)17-12-8-5-3-4-6-9-12/h7,10-12H,3-6,8-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: BKEHYILZEWCBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-cycloheptyl-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-(cycloheptylamino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257034
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1005297
• LogD (pH = 7.4): 3.1005297
• Log P: 3.1005297
• 摩尔折射率: 84.5489 cm^3
• 极化性: 32.58464 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.06
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4