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

• ChemBase编号: 423307
• 分子式: C22H23N7OS
• 平均质量: 433.52932
• 单一同位素质量: 433.16847939
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N7OS/c1-27(14-21-23-18-8-4-5-9-19(18)31-21)22(30)15-29-20(24-25-26-29)13-28-11-10-16-6-2-3-7-17(16)12-28/h2-9H,10-15H2,1H3
• InChIKey: NBWYOXYVDWSDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8254907
• LogD (pH = 7.4): 2.1808233
• Log P: 2.1878948
• 摩尔折射率: 132.037 cm^3
• 极化性: 46.531345 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: 2.48
• LOG S: -2.93
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6