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

• ChemBase编号: 559155
• 分子式: C14H24N6O2S
• 平均质量: 340.44436
• 单一同位素质量: 340.16814504
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCSC1)CN1CCOCC1
• Canonical SMILES: O=C(NC1CSCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H24N6O2S/c21-14(15-12-3-9-23-11-12)2-1-4-20-13(16-17-18-20)10-19-5-7-22-8-6-19/h12H,1-11H2,(H,15,21)
• InChIKey: NFJGSRKAKQEZLJ-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-(thiolan-3-yl)butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiolan-3-yl)butanamide
• 别名: 4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-3-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.200052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8423003
• LogD (pH = 7.4): -0.79468393
• Log P: -0.7940418
• 摩尔折射率: 102.4784 cm^3
• 极化性: 34.431698 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.14
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7