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

• ChemBase编号: 506177
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H23N7O2S/c1-24(11-16-14-29-19(20-16)15-5-3-2-4-6-15)18(27)13-26-17(21-22-23-26)12-25-7-9-28-10-8-25/h2-6,14H,7-13H2,1H3
• InChIKey: VWLLOQQDIFKDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.741619
• LogD (pH = 7.4): 0.75648254
• Log P: 0.75667536
• 摩尔折射率: 132.5794 cm^3
• 极化性: 42.345474 Å^3
• 极化表面积: 89.27 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: 0
• Log P: 0.84
• LOG S: -0.79
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7