N-(2-{[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6-(4-fluorophenyl)pyridin-3-yl]formamido}ethyl)acetamide

• ChemBase编号: 317096
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: c1(c(C(=O)NCCNC(=O)C)ccc(n1)c1ccc(cc1)F)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1nc(ccc1C(=O)NCCNC(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H29FN4O4/c1-17(33)29-11-12-30-27(34)22-8-9-23(18-4-6-21(28)7-5-18)31-26(22)32-13-10-19-14-24(35-2)25(36-3)15-20(19)16-32/h4-9,14-15H,10-13,16H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: AIMHOSDOJDWCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6-(4-fluorophenyl)pyridin-3-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-fluorophenyl)pyridin-3-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-6-(4-fluorophenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.280407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.12817
• LogD (pH = 7.4): 3.1783707
• Log P: 3.1790507
• 摩尔折射率: 135.8411 cm^3
• 极化性: 51.933033 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.58
• LOG S: -6.43
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6