2-{[(2,3-dimethoxyphenyl)methyl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 601808
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CNCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CNCC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C21H26N2O3/c1-15-9-10-18-16(12-15)7-5-11-23(18)20(24)14-22-13-17-6-4-8-19(25-2)21(17)26-3/h4,6,8-10,12,22H,5,7,11,13-14H2,1-3H3
• InChIKey: ZMGNYFNDOOXXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-dimethoxyphenyl)methyl]amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[(2,3-dimethoxyphenyl)methyl]amino}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (2,3-dimethoxybenzyl)[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]amine

理论计算性质

JChem

• Acid pKa: 17.62599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94376993
• LogD (pH = 7.4): 2.5957096
• Log P: 2.9904819
• 摩尔折射率: 102.662 cm^3
• 极化性: 39.76091 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.5
• LOG S: -4.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6