N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 486019
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(c(co1)CC(=O)N(Cc1n(ccn1)C)CCO)c(cc(c2C)C)C
• Canonical SMILES: OCCN(C(=O)Cc1coc2c1c(C)cc(c2C)C)Cc1nccn1C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-14(2)19-16(12-26-20(19)15(13)3)10-18(25)23(7-8-24)11-17-21-5-6-22(17)4/h5-6,9,12,24H,7-8,10-11H2,1-4H3
• InChIKey: LXAYSCIHWJLWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6148338
• LogD (pH = 7.4): 2.1458654
• Log P: 2.1635349
• 摩尔折射率: 101.0293 cm^3
• 极化性: 39.19308 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6