1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 615006
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-14-21-17-8-4-5-9-18(17)23(14)11-10-20(25)22-12-15-6-2-3-7-16(15)19(24)13-22/h2-9,19,24H,10-13H2,1H3
• InChIKey: JAUWQTCDAUQONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: 2-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1255703
• LogD (pH = 7.4): 1.783367
• Log P: 1.8070158
• 摩尔折射率: 95.8352 cm^3
• 极化性: 38.14808 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3