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

• ChemBase编号: 538055
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)C(=O)CCc1nc(sc1)N
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H23N3O3S/c1-11-14-9-16(24-3)15(23-2)8-12(14)6-7-21(11)17(22)5-4-13-10-25-18(19)20-13/h8-11H,4-7H2,1-3H3,(H2,19,20)
• InChIKey: KCTHGWURIMYHRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8884798
• LogD (pH = 7.4): 1.94877
• Log P: 1.9495991
• 摩尔折射率: 97.8079 cm^3
• 极化性: 37.26282 Å^3
• 极化表面积: 77.68 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: 2.23
• LOG S: -3.74
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5