N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 824981
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1cc2c(nc1)CCCC2)N(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)c1cnc2c(c1)CCCC2)C)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-23(2)15-20(16-9-5-4-6-10-16)24(3)21(25)18-13-17-11-7-8-12-19(17)22-14-18/h4-6,9-10,13-14,20H,7-8,11-12,15H2,1-3H3
• InChIKey: KBNPNDIQAQCPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5672512
• LogD (pH = 7.4): 2.3819199
• Log P: 3.1826208
• 摩尔折射率: 102.1332 cm^3
• 极化性: 39.083958 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5