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

• ChemBase编号: 629888
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C)c1ccon1
• InChI: InChI=1S/C20H22N4O3/c1-14(18-8-10-26-21-18)23(2)20(25)19-11-17(27-22-19)13-24-9-7-15-5-3-4-6-16(15)12-24/h3-6,8,10-11,14H,7,9,12-13H2,1-2H3
• InChIKey: NASIGHZFPZKSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-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-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1-isoxazol-3-ylethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.105534
• LogD (pH = 7.4): 2.2970247
• Log P: 2.3866482
• 摩尔折射率: 102.3685 cm^3
• 极化性: 37.95294 Å^3
• 极化表面积: 75.61 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: -0.44
• LOG S: -2.81
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5