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

• ChemBase编号: 825654
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(C(=O)NCC2CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC1CC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-25(14-13-18-7-3-2-4-8-18)23(22(26)24-17-19-11-12-19)15-20-9-5-6-10-21(20)16-23/h2-10,19H,11-17H2,1H3,(H,24,26)
• InChIKey: UUKKDRTZXBLVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.729316
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.423885
• LogD (pH = 7.4): 3.18839
• Log P: 4.219535
• 摩尔折射率: 106.4884 cm^3
• 极化性: 41.41649 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7