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

• ChemBase编号: 570907
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)Nc1cc(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H26N4O3/c1-25-13-16-7-4-3-6-15(16)10-19(25)12-22-21(27)24-18-9-5-8-17(11-18)23-20(26)14-28-2/h3-9,11,19H,10,12-14H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: JSLUYFYGIMFQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.659025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10995033
• LogD (pH = 7.4): 1.5750922
• Log P: 2.0074487
• 摩尔折射率: 111.4223 cm^3
• 极化性: 41.510323 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.26
• LOG S: -3.92
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6