N-[2-(pyridin-3-yloxy)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 769789
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N7O2/c1-16(30-19-7-4-9-22-12-19)11-23-21(29)15-28-20(24-25-26-28)14-27-10-8-17-5-2-3-6-18(17)13-27/h2-7,9,12,16H,8,10-11,13-15H2,1H3,(H,23,29)
• InChIKey: QLMMCSJZYBGBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.679848
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4391265
• LogD (pH = 7.4): 0.8612933
• Log P: 0.8693055
• 摩尔折射率: 124.9441 cm^3
• 极化性: 42.87447 Å^3
• 极化表面积: 98.06 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: 1.95
• LOG S: -2.95
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8