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

• ChemBase编号: 706775
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C1(C(=O)NC(CN(C)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(CC(NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C24H33N3O/c1-19(18-26(2)3)25-23(28)24(16-21-12-8-9-13-22(21)17-24)27(4)15-14-20-10-6-5-7-11-20/h5-13,19H,14-18H2,1-4H3,(H,25,28)
• InChIKey: GVHNRKZCOJDGNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9619266
• LogD (pH = 7.4): 1.5011405
• Log P: 3.8741772
• 摩尔折射率: 116.9843 cm^3
• 极化性: 45.522335 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8