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

• ChemBase编号: 570259
• 分子式: C18H21N7O2S
• 平均质量: 399.47004
• 单一同位素质量: 399.14774395
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2S/c26-17(13-25-16(21-22-23-25)12-24-6-8-27-9-7-24)19-10-15-11-20-18(28-15)14-4-2-1-3-5-14/h1-5,11H,6-10,12-13H2,(H,19,26)
• InChIKey: IKEMLCILKDHMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.499771
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5687898
• LogD (pH = 7.4): 0.5837722
• Log P: 0.5839668
• 摩尔折射率: 127.989 cm^3
• 极化性: 40.51338 Å^3
• 极化表面积: 98.06 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: 8
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.28
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7