N-(2-methoxy-2-methylpropyl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 428983
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC(OC)(C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COC(CNC(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H30N6O2/c1-20(2,28-3)15-21-19(27)9-6-11-26-18(22-23-24-26)14-25-12-10-16-7-4-5-8-17(16)13-25/h4-5,7-8H,6,9-15H2,1-3H3,(H,21,27)
• InChIKey: QEJHWPADJFLWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25195977
• LogD (pH = 7.4): 1.0723133
• Log P: 1.2022034
• 摩尔折射率: 121.6849 cm^3
• 极化性: 41.55358 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.04
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8