N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 856524
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N(Cc1cc(ccc1)C)CC1OCCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccccc1c1[nH]nnn1)CC1CCCO1
• InChI: InChI=1S/C21H23N5O2/c1-15-6-4-7-16(12-15)13-26(14-17-8-5-11-28-17)21(27)19-10-3-2-9-18(19)20-22-24-25-23-20/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,23,24,25)
• InChIKey: OWKOQIZNBHZQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.133109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0187569
• LogD (pH = 7.4): 1.6058067
• Log P: 3.2082818
• 摩尔折射率: 120.2005 cm^3
• 极化性: 40.869938 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6