N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]oxane-2-carboxamide

• ChemBase编号: 854880
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)C1OCCCC1)(C)C
• Canonical SMILES: O=C(C1CCCCO1)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-19(2,14-20-18(22)17-9-5-6-12-23-17)21-11-10-15-7-3-4-8-16(15)13-21/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,20,22)
• InChIKey: ZHNISFITWBGEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]oxane-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]oxane-2-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.481773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05243615
• LogD (pH = 7.4): 1.8208568
• Log P: 2.5617464
• 摩尔折射率: 92.7016 cm^3
• 极化性: 36.15791 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4