1-({[2,4-dichloro-5-(propan-2-yloxy)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 747901
• 分子式: C16H21Cl2N3O3
• 平均质量: 374.26224
• 单一同位素质量: 373.09599691
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)Nc1cc(c(cc1Cl)Cl)OC(C)C
• Canonical SMILES: CC(Oc1cc(NC(=O)NC2(CCCC2)C(=O)N)c(cc1Cl)Cl)C
• InChI: InChI=1S/C16H21Cl2N3O3/c1-9(2)24-13-8-12(10(17)7-11(13)18)20-15(23)21-16(14(19)22)5-3-4-6-16/h7-9H,3-6H2,1-2H3,(H2,19,22)(H2,20,21,23)
• InChIKey: BATBTZVVSUNOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2,4-dichloro-5-(propan-2-yloxy)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: 1-{[(2,4-dichloro-5-isopropoxyphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• 别名: 1-({[(2,4-dichloro-5-isopropoxyphenyl)amino]carbonyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.927917
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1787775
• LogD (pH = 7.4): 3.1787655
• Log P: 3.1787775
• 摩尔折射率: 94.0944 cm^3
• 极化性: 36.113586 Å^3
• 极化表面积: 93.45 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: 3
• 质子供体: 3
• Log P: 3.38
• LOG S: -4.82
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5