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

• ChemBase编号: 740592
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1(C(=O)N(C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C21H26N2O/c1-22(2)20(24)21(15-18-11-7-8-12-19(18)16-21)23(3)14-13-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3
• InChIKey: KFYUTWZKZZAHEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8270107
• LogD (pH = 7.4): 2.5856698
• Log P: 3.6626337
• 摩尔折射率: 99.4431 cm^3
• 极化性: 38.462936 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5