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

• ChemBase编号: 451576
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)CCn1c(C)cc2c1cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-16-12-17-6-3-4-8-21(17)26(16)11-9-22(27)25(2)15-19-13-20(24-28-19)18-7-5-10-23-14-18/h3-8,10,12-14H,9,11,15H2,1-2H3
• InChIKey: WCXUOVNJAIHTKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.659059
• LogD (pH = 7.4): 2.6748674
• Log P: 2.6750736
• 摩尔折射率: 108.1299 cm^3
• 极化性: 43.372166 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6