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

• ChemBase编号: 373064
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• 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/C17H21N7OS/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/h2-3,6-7H,4-5,8-12H2,1H3
• InChIKey: GQSWPLDFSCNKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06679475
• LogD (pH = 7.4): 0.79322183
• Log P: 0.82933074
• 摩尔折射率: 111.6558 cm^3
• 极化性: 38.874386 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: 1.06
• LOG S: -1.23
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6