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

• ChemBase编号: 562070
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C15H23N7O2S/c1-3-12-13(25-11(2)17-12)8-16-15(23)10-22-14(18-19-20-22)9-21-4-6-24-7-5-21/h3-10H2,1-2H3,(H,16,23)
• InChIKey: VMTFSGXRZQOGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45932
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.502148
• LogD (pH = 7.4): -0.4860417
• Log P: -0.4858327
• 摩尔折射率: 106.5465 cm^3
• 极化性: 35.674717 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: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.06
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7