N-cyclopentyl-2-{[2-(2,3-dimethoxyphenyl)ethyl]amino}propanamide

• ChemBase编号: 709191
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(NC1CCCC1)C(NCCc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(CCNC(C(=O)NC2CCCC2)C)cccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-13(18(21)20-15-8-4-5-9-15)19-12-11-14-7-6-10-16(22-2)17(14)23-3/h6-7,10,13,15,19H,4-5,8-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: RHDBOARNWCNDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[2-(2,3-dimethoxyphenyl)ethyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[2-(2,3-dimethoxyphenyl)ethyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[2-(2,3-dimethoxyphenyl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.221947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5233671
• LogD (pH = 7.4): 1.1290083
• Log P: 2.3230963
• 摩尔折射率: 90.698 cm^3
• 极化性: 35.709038 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.48
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8