2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 831032
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCN(c1ccccc1)C)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-23(19-11-4-3-5-12-19)14-8-13-22-21(25)20-15-17-9-6-7-10-18(17)16-24(20)2/h3-7,9-12,20H,8,13-16H2,1-2H3,(H,22,25)
• InChIKey: AWUVMYKMZDSXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1791728
• LogD (pH = 7.4): 2.8573258
• Log P: 3.0309286
• 摩尔折射率: 103.8421 cm^3
• 极化性: 39.664436 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6