1-[({3-[2-(dimethylcarbamoyl)ethyl]phenyl}carbamoyl)amino]cycloheptane-1-carboxamide

• ChemBase编号: 422406
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(NC1(C(=O)N)CCCCCC1)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(NC1(CCCCCC1)C(=O)N)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-24(2)17(25)11-10-15-8-7-9-16(14-15)22-19(27)23-20(18(21)26)12-5-3-4-6-13-20/h7-9,14H,3-6,10-13H2,1-2H3,(H2,21,26)(H2,22,23,27)
• InChIKey: KCYYDNRHOBJHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({3-[2-(dimethylcarbamoyl)ethyl]phenyl}carbamoyl)amino]cycloheptane-1-carboxamide
• IUPAC传统名: 1-[({3-[2-(dimethylcarbamoyl)ethyl]phenyl}carbamoyl)amino]cycloheptane-1-carboxamide
• 别名: 1-{[({3-[3-(dimethylamino)-3-oxopropyl]phenyl}amino)carbonyl]amino}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.42206
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9668401
• LogD (pH = 7.4): 1.9668398
• Log P: 1.9668403
• 摩尔折射率: 105.5804 cm^3
• 极化性: 40.142567 Å^3
• 极化表面积: 104.53 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: 1.16
• LOG S: -2.92
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6