3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 657408
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H28N2O4S/c1-5-20-24(21(28)11-16(2)27(20)15-19-7-6-10-32-19)25(29)26-9-8-17-12-22(30-3)23(31-4)13-18(17)14-26/h6-7,10-13H,5,8-9,14-15H2,1-4H3
• InChIKey: HFXLZYGIGNDURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-ethyl-6-methyl-1-(2-thienylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.897493
• LogD (pH = 7.4): 3.8974936
• Log P: 3.8974936
• 摩尔折射率: 129.1143 cm^3
• 极化性: 48.030697 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3