1-[4-(3-hydroxy-3-methylbutyl)benzamido]cycloheptane-1-carboxamide

• ChemBase编号: 853770
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(NC1(C(=O)N)CCCCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C20H30N2O3/c1-19(2,25)14-11-15-7-9-16(10-8-15)17(23)22-20(18(21)24)12-5-3-4-6-13-20/h7-10,25H,3-6,11-14H2,1-2H3,(H2,21,24)(H,22,23)
• InChIKey: JXCMXFKTJXGENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxy-3-methylbutyl)benzamido]cycloheptane-1-carboxamide
• IUPAC传统名: 1-[4-(3-hydroxy-3-methylbutyl)benzamido]cycloheptane-1-carboxamide
• 别名: 1-{[4-(3-hydroxy-3-methylbutyl)benzoyl]amino}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.99355
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8536208
• LogD (pH = 7.4): 2.853621
• Log P: 2.853621
• 摩尔折射率: 98.8238 cm^3
• 极化性: 38.1231 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6