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

• ChemBase编号: 349344
• 分子式: C16H21ClN6O2
• 平均质量: 364.82994
• 单一同位素质量: 364.14145162
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN6O2/c17-14-3-1-2-13(10-14)4-5-18-16(24)12-23-15(19-20-21-23)11-22-6-8-25-9-7-22/h1-3,10H,4-9,11-12H2,(H,18,24)
• InChIKey: WLZYDDPFTSOZID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6457215
• LogD (pH = 7.4): 0.6604788
• Log P: 0.6606702
• 摩尔折射率: 107.4547 cm^3
• 极化性: 36.19631 Å^3
• 极化表面积: 85.17 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: 1.08
• LOG S: -2.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7