3-(2-methyl-1H-imidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

• ChemBase编号: 527681
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(ncc1)C)CCC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)CCCC2)C)CCn1ccnc1C
• InChI: InChI=1S/C19H25N3O/c1-14(17-8-7-16-5-3-4-6-18(16)13-17)21-19(23)9-11-22-12-10-20-15(22)2/h7-8,10,12-14H,3-6,9,11H2,1-2H3,(H,21,23)
• InChIKey: WXMADHLEECUWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.644608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9140784
• LogD (pH = 7.4): 2.6828337
• Log P: 2.9265485
• 摩尔折射率: 92.3667 cm^3
• 极化性: 35.39587 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.81
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5