1-[4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 743103
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2cc(sc2)C(=O)C)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)C)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO4S/c1-11-15-9-17(24-4)16(23-3)7-13(15)5-6-20(11)19(22)14-8-18(12(2)21)25-10-14/h7-11H,5-6H2,1-4H3
• InChIKey: ZTEWDALSEZYLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.763202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6073613
• LogD (pH = 7.4): 2.6073613
• Log P: 2.6073613
• 摩尔折射率: 97.4899 cm^3
• 极化性: 36.87197 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4