N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 791718
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(onc1CNC(=O)C1N(Cc2c(C1)cccc2)C)c1occc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O3/c1-22-11-13-6-3-2-5-12(13)9-14(22)17(23)19-10-16-20-18(25-21-16)15-7-4-8-24-15/h2-8,14H,9-11H2,1H3,(H,19,23)
• InChIKey: FDCVVRGYZSDMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.424242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0715781
• LogD (pH = 7.4): 2.1393921
• Log P: 2.2032323
• 摩尔折射率: 102.691 cm^3
• 极化性: 35.258778 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4