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

• ChemBase编号: 371175
• 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(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-23-10-5-8-18(23)14-24(2)21(26)20-12-19(27-22-20)15-25-11-9-16-6-3-4-7-17(16)13-25/h3-4,6-7,12,18H,5,8-11,13-15H2,1-2H3
• InChIKey: GVZQXTOMYBYTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-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-[(1-methylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7716379
• LogD (pH = 7.4): 1.1795406
• Log P: 2.1316025
• 摩尔折射率: 107.5725 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5