N'-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanediamide

• ChemBase编号: 343128
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(CC(=O)NCCN1Cc2c(CC1)cccc2)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-16-6-8-19(9-7-16)23-21(26)14-20(25)22-11-13-24-12-10-17-4-2-3-5-18(17)15-24/h2-9H,10-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: DALMLAMFVQEGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanediamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.215051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56748444
• LogD (pH = 7.4): 2.2913952
• Log P: 2.8163457
• 摩尔折射率: 104.9665 cm^3
• 极化性: 39.542915 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6