N-(5-{[(2,3-dihydroxypropyl)(methyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide

• ChemBase编号: 782113
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)c(cc1)C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccc(c(c1)NC(=O)C1CCCC1)C)C)O
• InChI: InChI=1S/C18H27N3O4/c1-12-7-8-14(19-18(25)21(2)10-15(23)11-22)9-16(12)20-17(24)13-5-3-4-6-13/h7-9,13,15,22-23H,3-6,10-11H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: FUBPLQWVBQSBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(2,3-dihydroxypropyl)(methyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(5-{[(2,3-dihydroxypropyl)(methyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• 别名: N-[5-({[(2,3-dihydroxypropyl)(methyl)amino]carbonyl}amino)-2-methylphenyl]cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.69
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 4
• Log P: 1.1

JChem

• 摩尔折射率: 98.1513 cm^3
• 极化性: 36.425358 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.274792
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4243912
• LogD (pH = 7.4): 1.4243906
• Log P: 1.4243912