N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 491179
• 分子式: C19H23N7O3
• 平均质量: 397.43102
• 单一同位素质量: 397.18623763
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H23N7O3/c1-24(12-16-11-17(21-29-16)15-5-3-2-4-6-15)19(27)14-26-18(20-22-23-26)13-25-7-9-28-10-8-25/h2-6,11H,7-10,12-14H2,1H3
• InChIKey: PLOAPEITABOGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.29431373
• LogD (pH = 7.4): 0.30907118
• Log P: 0.30926263
• 摩尔折射率: 118.8753 cm^3
• 极化性: 41.21505 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.73
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 7