N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 482137
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C16H23N7O2S/c24-15(17-5-4-16-18-12-2-1-3-13(12)26-16)11-23-14(19-20-21-23)10-22-6-8-25-9-7-22/h1-11H2,(H,17,24)
• InChIKey: DOFMKBMCCYPSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.791404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26476747
• LogD (pH = 7.4): -0.24922423
• Log P: -0.24902275
• 摩尔折射率: 109.5252 cm^3
• 极化性: 36.79291 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: 0.42
• LOG S: -2.31
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7