3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 829286
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21NO4S/c22-17-13-21(12-14-3-1-2-4-16(14)17)20(23)7-10-26-15-5-6-18-19(11-15)25-9-8-24-18/h1-6,11,17,22H,7-10,12-13H2
• InChIKey: KHOZFAUTJRYLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2115886
• LogD (pH = 7.4): 2.2115884
• Log P: 2.2115886
• 摩尔折射率: 101.3528 cm^3
• 极化性: 39.417896 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4