4-[(3-carbamoyl-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,6-dimethylphenyl acetate

• ChemBase编号: 829700
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H24N2O3/c1-13-8-16(9-14(2)20(13)26-15(3)24)11-23-12-18-7-5-4-6-17(18)10-19(23)21(22)25/h4-9,19H,10-12H2,1-3H3,(H2,22,25)
• InChIKey: SSYXKPSVFHXZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-carbamoyl-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylphenyl acetate
• 别名: 4-{[3-(aminocarbonyl)-3,4-dihydroisoquinolin-2(1H)-yl]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.949672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9679109
• LogD (pH = 7.4): 3.1164472
• Log P: 3.196105
• 摩尔折射率: 101.3898 cm^3
• 极化性: 39.083553 Å^3
• 极化表面积: 72.63 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5