methyl 4-({2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}methyl)benzoate

• ChemBase编号: 678561
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N6O3/c1-31-22(30)18-8-6-16(7-9-18)12-23-21(29)15-28-20(24-25-26-28)14-27-11-10-17-4-2-3-5-19(17)13-27/h2-9H,10-15H2,1H3,(H,23,29)
• InChIKey: FIVIENOGKUGELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}methyl)benzoate
• IUPAC传统名: methyl 4-({2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamido}methyl)benzoate
• 别名: methyl 4-[({[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]acetyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.612841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3919462
• LogD (pH = 7.4): 1.7472324
• Log P: 1.7543033
• 摩尔折射率: 128.7679 cm^3
• 极化性: 43.83258 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7