N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 538567
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(no1)CNC(=O)CCc1n[nH]c2c1CCCC2)c1occc1
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H20N4O3/c23-18(8-7-15-13-4-1-2-5-14(13)20-21-15)19-11-12-10-17(25-22-12)16-6-3-9-24-16/h3,6,9-10H,1-2,4-5,7-8,11H2,(H,19,23)(H,20,21)
• InChIKey: BVASHVSBGRMOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.696447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6645133
• LogD (pH = 7.4): 1.6647052
• Log P: 1.6647075
• 摩尔折射率: 92.3998 cm^3
• 极化性: 35.61403 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.16
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 6