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

• ChemBase编号: 389606
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H24N4O3/c1-2-25-10-9-22-20(25)13-23-21(26)19-12-18(28-24-19)14-27-17-8-7-15-5-3-4-6-16(15)11-17/h7-12H,2-6,13-14H2,1H3,(H,23,26)
• InChIKey: AMVAOEUADUFIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.099528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4592607
• LogD (pH = 7.4): 2.9797888
• Log P: 2.9966686
• 摩尔折射率: 106.0783 cm^3
• 极化性: 39.6191 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.74
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6