N-[2-(1H-imidazol-4-yl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 400269
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(c[nH]c1)CCNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NCCc1c[nH]cn1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-2-18(19(23)21-10-9-16-12-20-13-22-16)24-17-8-7-14-5-3-4-6-15(14)11-17/h7-8,11-13,18H,2-6,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ICCAZVSABCTOAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.38922
• LogD (pH = 7.4): 3.126293
• Log P: 3.17832
• 摩尔折射率: 93.5694 cm^3
• 极化性: 36.149788 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7