1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 749754
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H23N7O3/c1-12-9-14(26-18-12)13-3-2-4-22(13)16(24)11-23-15(17-19-20-23)10-21-5-7-25-8-6-21/h9,13H,2-8,10-11H2,1H3
• InChIKey: OMAAXBXXYCNCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.141831
• LogD (pH = 7.4): -1.1270698
• Log P: -1.1268784
• 摩尔折射率: 105.9138 cm^3
• 极化性: 35.092117 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.52
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 5