2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 595286
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(Cc2c(C)cccc2)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)Cc1ccc(cc1)n1nnnc1C)Cc1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-4-13-25(15-19-8-6-5-7-16(19)2)21(27)14-18-9-11-20(12-10-18)26-17(3)22-23-24-26/h4-12H,1,13-15H2,2-3H3
• InChIKey: IJFAOGKNQNGXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-methylbenzyl)-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3810368
• LogD (pH = 7.4): 3.381037
• Log P: 3.381037
• 摩尔折射率: 109.1733 cm^3
• 极化性: 40.79581 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7