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

• ChemBase编号: 326569
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H25N7OS/c1-22(11-16-18-13-6-2-3-7-14(13)26-16)17(25)12-24-15(19-20-21-24)10-23-8-4-5-9-23/h2-12H2,1H3
• InChIKey: RAJZCTSTKCPHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-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): -0.089974
• LogD (pH = 7.4): 0.7703938
• Log P: 0.8065072
• 摩尔折射率: 112.79 cm^3
• 极化性: 37.88533 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.59
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6