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

• ChemBase编号: 817851
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H23N7O2/c1-24(12-16-11-17(21-28-16)15-7-3-2-4-8-15)19(27)14-26-18(20-22-23-26)13-25-9-5-6-10-25/h2-4,7-8,11H,5-6,9-10,12-14H2,1H3
• InChIKey: PEFRFBYBTBFUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.037485346
• LogD (pH = 7.4): 0.8974523
• Log P: 0.93356055
• 摩尔折射率: 117.3418 cm^3
• 极化性: 40.50379 Å^3
• 极化表面积: 93.18 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: 8
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.69
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7