N-(3-{[(2-propoxyethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide

• ChemBase编号: 792611
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)NCCOCCC)ccc1)C1CCCC1
• Canonical SMILES: CCCOCCNC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-11-24-12-10-19-18(23)21-16-9-5-8-15(13-16)20-17(22)14-6-3-4-7-14/h5,8-9,13-14H,2-4,6-7,10-12H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: SAEXUYRXKWMEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-propoxyethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(3-{[(2-propoxyethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• 别名: N-[3-({[(2-propoxyethyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.153887
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8400855
• LogD (pH = 7.4): 2.8400848
• Log P: 2.8400855
• 摩尔折射率: 96.2747 cm^3
• 极化性: 35.927402 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.27
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8