3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 644299
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(cc(o1)CN(C(=O)CCc1c[nH]c2c1cccc2)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-25(14-17-12-20(24-27-17)15-8-10-22-11-9-15)21(26)7-6-16-13-23-19-5-3-2-4-18(16)19/h2-5,8-13,23H,6-7,14H2,1H3
• InChIKey: LFHHZJLBCGXADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6143634
• LogD (pH = 7.4): 2.6190965
• Log P: 2.619157
• 摩尔折射率: 103.2081 cm^3
• 极化性: 41.60508 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6