N-(2-hydroxyethyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 446971
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)N(CCO)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCCN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-23(14-15-25)21(26)22(16-19-10-6-7-11-20(19)17-22)24(2)13-12-18-8-4-3-5-9-18/h3-11,25H,12-17H2,1-2H3
• InChIKey: WLPVDYCLNLGJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-methyl-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13729563
• LogD (pH = 7.4): 1.8960189
• Log P: 2.9725316
• 摩尔折射率: 105.7354 cm^3
• 极化性: 40.89883 Å^3
• 极化表面积: 43.78 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: 3.15
• LOG S: -4.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7