4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide

• ChemBase编号: 584465
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(n(nnn1)CCCC(=O)NCc1sccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cccs1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H22N6O2S/c22-15(16-11-13-3-2-10-24-13)4-1-5-21-14(17-18-19-21)12-20-6-8-23-9-7-20/h2-3,10H,1,4-9,11-12H2,(H,16,22)
• InChIKey: PCIAAKBNNRKNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide
• 别名: 4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(2-thienylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.008327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1582612
• LogD (pH = 7.4): 0.20587753
• Log P: 0.20651966
• 摩尔折射率: 104.2392 cm^3
• 极化性: 34.835247 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8