3-cyclopentaneamido-N-[2-(dimethylamino)ethyl]-N-ethylbenzamide

• ChemBase编号: 529201
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1cc(NC(=O)C2CCCC2)ccc1)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)C1CCCC1)CCN(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-22(13-12-21(2)3)19(24)16-10-7-11-17(14-16)20-18(23)15-8-5-6-9-15/h7,10-11,14-15H,4-6,8-9,12-13H2,1-3H3,(H,20,23)
• InChIKey: PXJLWKFVHOIBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-[2-(dimethylamino)ethyl]-N-ethylbenzamide
• IUPAC传统名: 3-cyclopentaneamido-N-[2-(dimethylamino)ethyl]-N-ethylbenzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.672058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30098027
• LogD (pH = 7.4): 1.4544003
• Log P: 2.5533347
• 摩尔折射率: 99.1617 cm^3
• 极化性: 37.250423 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7