4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide

• ChemBase编号: 858672
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCc2c3c(sc2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H21N5OS/c1-13-21-22-23-24(13)11-14-6-8-15(9-7-14)19(25)20-10-16-12-26-18-5-3-2-4-17(16)18/h6-9,12H,2-5,10-11H2,1H3,(H,20,25)
• InChIKey: OGISRSFPPYHPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• 别名: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.931675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.364174
• LogD (pH = 7.4): 3.3641746
• Log P: 3.3641746
• 摩尔折射率: 115.7017 cm^3
• 极化性: 37.921513 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5