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

• ChemBase编号: 375264
• 分子式: C20H25N7O2S
• 平均质量: 427.5232
• 单一同位素质量: 427.17904408
• SMILES: c1(n(nnn1)CCCC(=O)NCc1sc(nc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cnc(s1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H25N7O2S/c28-19(21-13-17-14-22-20(30-17)16-5-2-1-3-6-16)7-4-8-27-18(23-24-25-27)15-26-9-11-29-12-10-26/h1-3,5-6,14H,4,7-13,15H2,(H,21,28)
• InChIKey: WULGWHDMZNYDRQ-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-phenyl-1,3-thiazol-5-yl)methyl]butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.018525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.061154
• LogD (pH = 7.4): 1.1089957
• Log P: 1.1096407
• 摩尔折射率: 137.4434 cm^3
• 极化性: 44.182438 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: 1.02
• LOG S: -2.94
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9