N-methyl-N-(pyrimidin-4-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 659743
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)N(Cc1ccncn1)C
• InChI: InChI=1S/C20H21N5O2/c1-24(12-17-6-8-21-14-22-17)20(26)19-10-18(27-23-19)13-25-9-7-15-4-2-3-5-16(15)11-25/h2-6,8,10,14H,7,9,11-13H2,1H3
• InChIKey: ZXBKGBJOJCCGCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24861382
• LogD (pH = 7.4): 1.4401892
• Log P: 1.5298281
• 摩尔折射率: 103.0969 cm^3
• 极化性: 38.32285 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.13
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5