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

• ChemBase编号: 692800
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(Cc2cscc2)C(CO)CC)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)Cn1nnnc1C)Cc1cscc1)CO
• InChI: InChI=1S/C19H23N5O2S/c1-3-18(12-25)23(10-16-8-9-27-13-16)19(26)17-6-4-15(5-7-17)11-24-14(2)20-21-22-24/h4-9,13,18,25H,3,10-12H2,1-2H3
• InChIKey: GWFNYWFKHCFWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2521517
• LogD (pH = 7.4): 2.2521524
• Log P: 2.2521524
• 摩尔折射率: 118.4132 cm^3
• 极化性: 39.44891 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.09
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8