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

• ChemBase编号: 822274
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(c(on1)C)CO)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O3/c1-12(19-18(23)17-16(11-22)13(2)24-20-17)9-21-8-7-14-5-3-4-6-15(14)10-21/h3-6,12,22H,7-11H2,1-2H3,(H,19,23)
• InChIKey: UFFWJDPVJNSHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-5-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.383675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62792087
• LogD (pH = 7.4): 1.035788
• Log P: 1.4297507
• 摩尔折射率: 93.4288 cm^3
• 极化性: 34.750023 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 0.02
• LOG S: -2.93
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5