cyclopentyl 4-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]amino}benzoate

• ChemBase编号: 318903
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N(Cc1cc(no1)C(C)C)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: CC(c1noc(c1)CN(C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)19-12-18(28-23-19)13-24(3)21(26)22-16-10-8-15(9-11-16)20(25)27-17-6-4-5-7-17/h8-12,14,17H,4-7,13H2,1-3H3,(H,22,26)
• InChIKey: KIMDSHRHJQOIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-{[methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]amino}benzoate
• IUPAC传统名: cyclopentyl 4-({[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-({[[(3-isopropylisoxazol-5-yl)methyl](methyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.629126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.066851
• LogD (pH = 7.4): 4.066851
• Log P: 4.0668535
• 摩尔折射率: 107.5546 cm^3
• 极化性: 40.288383 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.73
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7