N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 418364
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(ccn1)C)C(CNC(=O)C1Cc2c(CC1)cccc2)O
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCC(c1nccn1C)O
• InChI: InChI=1S/C17H21N3O2/c1-20-9-8-18-16(20)15(21)11-19-17(22)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3,(H,19,22)
• InChIKey: IBQQIUWHJWBBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1911955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1381724
• LogD (pH = 7.4): 1.4820582
• Log P: 1.4896779
• 摩尔折射率: 84.3277 cm^3
• 极化性: 32.482178 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -3.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4