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

• ChemBase编号: 372050
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N6O2/c1-30-20-8-6-17(7-9-20)10-12-23-22(29)16-28-21(24-25-26-28)15-27-13-11-18-4-2-3-5-19(18)14-27/h2-9H,10-16H2,1H3,(H,23,29)
• InChIKey: CNOYTUVOJUFQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.997501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5194591
• LogD (pH = 7.4): 1.8747454
• Log P: 1.8818164
• 摩尔折射率: 127.9608 cm^3
• 极化性: 43.75639 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7