1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 597661
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O3S/c1-12-18(25-11-20-12)5-6-19(22)21-8-7-14-9-16(23-3)17(24-4)10-15(14)13(21)2/h9-11,13H,5-8H2,1-4H3
• InChIKey: HNIVOUPCKFFSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 6,7-dimethoxy-1-methyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4838355
• LogD (pH = 7.4): 2.4841645
• Log P: 2.4841688
• 摩尔折射率: 98.5876 cm^3
• 极化性: 37.87253 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5