N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 679093
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H27N7OS/c1-12(2)22(3)9-15-19-20-21-24(15)11-17(25)23(4)10-16-18-13-7-5-6-8-14(13)26-16/h12H,5-11H2,1-4H3
• InChIKey: HYWIESXVIRHLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.118694566
• LogD (pH = 7.4): 1.120733
• Log P: 1.1740927
• 摩尔折射率: 114.4164 cm^3
• 极化性: 38.600513 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 1.24
• LOG S: -1.57
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6