1-(3-methyl-3-phenylbutanamido)cycloheptane-1-carboxamide

• ChemBase编号: 701440
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(C(=O)N)(NC(=O)CC(c2ccccc2)(C)C)CCCCCC1
• Canonical SMILES: O=C(NC1(CCCCCC1)C(=O)N)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-18(2,15-10-6-5-7-11-15)14-16(22)21-19(17(20)23)12-8-3-4-9-13-19/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H2,20,23)(H,21,22)
• InChIKey: SWYVMNGWBBHUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-3-phenylbutanamido)cycloheptane-1-carboxamide
• IUPAC传统名: 1-(3-methyl-3-phenylbutanamido)cycloheptane-1-carboxamide
• 别名: 1-[(3-methyl-3-phenylbutanoyl)amino]cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.892381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2023892
• LogD (pH = 7.4): 3.2023883
• Log P: 3.2023895
• 摩尔折射率: 91.271 cm^3
• 极化性: 35.954876 Å^3
• 极化表面积: 72.19 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: 2
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 5