4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 354839
• 分子式: C17H27N7O2S
• 平均质量: 393.50698
• 单一同位素质量: 393.19469414
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc(sc1)C(C)C)CN1CCOCC1
• Canonical SMILES: O=C(NCc1csc(n1)C(C)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H27N7O2S/c1-13(2)17-19-14(12-27-17)10-18-16(25)4-3-5-24-15(20-21-22-24)11-23-6-8-26-9-7-23/h12-13H,3-11H2,1-2H3,(H,18,25)
• InChIKey: AVRJRGQWHTWKCR-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-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.88048
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35162964
• LogD (pH = 7.4): 0.3998401
• Log P: 0.4004898
• 摩尔折射率: 115.6776 cm^3
• 极化性: 39.408417 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.15
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8