4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 438601
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2sc(cc2)C)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)c1nnn(n1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H19N5OS/c1-4-11-23(12-16-10-5-13(2)25-16)18(24)15-8-6-14(7-9-15)17-19-21-22(3)20-17/h4-10H,1,11-12H2,2-3H3
• InChIKey: NUKMKKDIPZRVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-(2-methyl-2H-tetrazol-5-yl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.478239
• LogD (pH = 7.4): 4.478239
• Log P: 4.478239
• 摩尔折射率: 123.2295 cm^3
• 极化性: 37.387623 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6