3,5-dimethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 603310
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-12-21(2,27-24-15)20(26)23-13-17-8-5-10-22-19(17)25-11-9-16-6-3-4-7-18(16)14-25/h3-8,10H,9,11-14H2,1-2H3,(H,23,26)
• InChIKey: LWUQJRSOGNVMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.665649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2770498
• LogD (pH = 7.4): 2.9233494
• Log P: 2.9451647
• 摩尔折射率: 105.0212 cm^3
• 极化性: 39.66417 Å^3
• 极化表面积: 66.82 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.05
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 4