N-methyl-N-[4-(2-{[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}acetamido)phenyl]acetamide

• ChemBase编号: 472914
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(Cc2c(CC1CNCC(=O)Nc1ccc(N(C(=O)C)C)cc1)cccc2)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H28N4O2/c1-16(27)26(3)20-10-8-19(9-11-20)24-22(28)14-23-13-21-12-17-6-4-5-7-18(17)15-25(21)2/h4-11,21,23H,12-15H2,1-3H3,(H,24,28)
• InChIKey: RVHIOOSCBVDJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[4-(2-{[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}acetamido)phenyl]acetamide
• IUPAC传统名: N-methyl-N-[4-(2-{[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}acetamido)phenyl]acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-{[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.603323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1274861
• LogD (pH = 7.4): 0.594197
• Log P: 1.6639564
• 摩尔折射率: 112.6457 cm^3
• 极化性: 42.97535 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.59
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6