N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 726906
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H24N8O2/c1-13(2)24(3)11-17-20-22-23-26(17)12-18(27)25(4)10-15-9-16(21-28-15)14-5-7-19-8-6-14/h5-9,13H,10-12H2,1-4H3
• InChIKey: UVYAUODCDJLEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.97631174
• LogD (pH = 7.4): 0.030058319
• Log P: 0.08347363
• 摩尔折射率: 116.8113 cm^3
• 极化性: 40.34807 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.71
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 8