N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 386271
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CC2OCCC2)CCc2ccc(cc2)OC)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc[nH]1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-6-4-14(5-7-15)8-9-21(12-16-3-2-10-24-16)18(22)17-11-19-13-20-17/h4-7,11,13,16H,2-3,8-10,12H2,1H3,(H,19,20)
• InChIKey: GCLRTZWUHLOUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-(oxolan-2-ylmethyl)-3H-imidazole-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydro-2-furanylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.445305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.203386
• LogD (pH = 7.4): 1.340863
• Log P: 1.3468214
• 摩尔折射率: 91.8476 cm^3
• 极化性: 34.959534 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6