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

• ChemBase编号: 424132
• 分子式: C16H20N8O2S
• 平均质量: 388.4474
• 单一同位素质量: 388.14299292
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H20N8O2S/c1-22(9-12-2-3-13-14(8-12)19-27-18-13)16(25)11-24-15(17-20-21-24)10-23-4-6-26-7-5-23/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: LTUZVNBDSPGJPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.12032081
• LogD (pH = 7.4): 0.13507803
• Log P: 0.13526946
• 摩尔折射率: 113.274 cm^3
• 极化性: 38.786163 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.24
• LOG S: 0.18
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6