N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 858751
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N(CCN1CCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)CCN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-23(12-13-24-9-4-5-10-24)21(26)20-14-19(27-22-20)16-25-11-8-17-6-2-3-7-18(17)15-25/h2-3,6-7,14H,4-5,8-13,15-16H2,1H3
• InChIKey: QQOOLVQDUVOLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8218317
• LogD (pH = 7.4): 1.1293194
• Log P: 2.0718355
• 摩尔折射率: 107.9023 cm^3
• 极化性: 40.51575 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.25
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6