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

• ChemBase编号: 609410
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(onc1CNC(=O)[C@@H]1NCc2c(C1)cccc2)c1occc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H16N4O3/c22-16(13-8-11-4-1-2-5-12(11)9-18-13)19-10-15-20-17(24-21-15)14-6-3-7-23-14/h1-7,13,18H,8-10H2,(H,19,22)/t13-/m1/s1
• InChIKey: NMOJLEUBKRBDNF-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.358009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5352262
• LogD (pH = 7.4): 1.1989592
• Log P: 1.7952765
• 摩尔折射率: 97.3963 cm^3
• 极化性: 33.422283 Å^3
• 极化表面积: 93.19 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: 2
• Log P: 0.8
• LOG S: -2.25
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4