2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]butanamide

• ChemBase编号: 845919
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnn[nH]1)c1c(NC(=O)C(Oc2cc3c(cc2)CCCC3)CC)cccc1
• Canonical SMILES: CCC(C(=O)Nc1ccccc1c1nnn[nH]1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-2-19(28-16-12-11-14-7-3-4-8-15(14)13-16)21(27)22-18-10-6-5-9-17(18)20-23-25-26-24-20/h5-6,9-13,19H,2-4,7-8H2,1H3,(H,22,27)(H,23,24,25,26)
• InChIKey: VYQQAFMPPHSRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]butanamide
• IUPAC传统名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]butanamide
• 别名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-tetrazol-5-yl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 4.160874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3791554
• LogD (pH = 7.4): 2.9500782
• Log P: 4.5519605
• 摩尔折射率: 120.7454 cm^3
• 极化性: 40.980633 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.44
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6