2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 432531
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)Cn1c(nnn1)N
• Canonical SMILES: CCNC(=O)c1c(NC(=O)Cn2nnnc2N)sc2c1CCCC2
• InChI: InChI=1S/C14H19N7O2S/c1-2-16-12(23)11-8-5-3-4-6-9(8)24-13(11)17-10(22)7-21-14(15)18-19-20-21/h2-7H2,1H3,(H,16,23)(H,17,22)(H2,15,18,20)
• InChIKey: YIILQJFBIAKADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.097724
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7325658
• LogD (pH = 7.4): 1.73175
• Log P: 1.7325768
• 摩尔折射率: 104.4799 cm^3
• 极化性: 32.84524 Å^3
• 极化表面积: 127.82 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: 5
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 5