5,6-dimethoxy-2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 464963
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H22N2O4/c1-13-6-9-20(10-7-13)17(22)12-21-11-8-14-15(19(21)23)4-5-16(24-2)18(14)25-3/h4-6,8,11H,7,9-10,12H2,1-3H3
• InChIKey: NWDSULOSMMFIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.25032
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2386693
• LogD (pH = 7.4): 1.2386693
• Log P: 1.2386693
• 摩尔折射率: 96.3457 cm^3
• 极化性: 35.970432 Å^3
• 极化表面积: 59.08 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: 3.04
• LOG S: -4.29
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4