N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 647829
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(C(=O)N(CC2(CO)CCOCC2)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C20H30N2O3/c1-16(22-10-7-17-5-3-4-6-18(17)13-22)19(24)21(2)14-20(15-23)8-11-25-12-9-20/h3-6,16,23H,7-15H2,1-2H3
• InChIKey: OVMPKPHHXCPVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7283435
• LogD (pH = 7.4): 0.86273015
• Log P: 1.1607047
• 摩尔折射率: 99.5707 cm^3
• 极化性: 38.61704 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5