1-{[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]amino}cycloheptane-1-carboxamide

• ChemBase编号: 431657
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(NC1(C(=O)N)CCCCCC1)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)NC1(CCCCCC1)C(=O)N)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11-9-13(14(24-2)10-12(11)18)20-16(23)21-17(15(19)22)7-5-3-4-6-8-17/h9-10H,3-8H2,1-2H3,(H2,19,22)(H2,20,21,23)
• InChIKey: DXATUUONCRXORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]amino}cycloheptane-1-carboxamide
• IUPAC传统名: 1-{[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]amino}cycloheptane-1-carboxamide
• 别名: 1-({[(4-chloro-2-methoxy-5-methylphenyl)amino]carbonyl}amino)cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.910608
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2039084
• LogD (pH = 7.4): 3.2038958
• Log P: 3.2039084
• 摩尔折射率: 94.3654 cm^3
• 极化性: 35.91584 Å^3
• 极化表面积: 93.45 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: 3
• 质子供体: 3
• Log P: 3.44
• LOG S: -4.72
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4