3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-methyl-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 451182
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)C)CCOc1ccccc1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)C
• InChI: InChI=1S/C30H32N2O4/c1-21-9-10-23-16-25(20-31-12-11-22-17-28(34-2)29(35-3)18-24(22)19-31)30(33)32(27(23)15-21)13-14-36-26-7-5-4-6-8-26/h4-10,15-18H,11-14,19-20H2,1-3H3
• InChIKey: ZVHALVDKWXMKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-methyl-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methyl-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-7-methyl-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9536655
• LogD (pH = 7.4): 4.5675073
• Log P: 4.8912244
• 摩尔折射率: 142.6957 cm^3
• 极化性: 54.58851 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 5.0
• LOG S: -4.87
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6