N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 372685
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c2OCCc2ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc2c1OCC2)Cc1nccn1C
• InChI: InChI=1S/C16H19N3O3/c1-18-7-6-17-14(18)11-19(8-9-20)16(21)13-4-2-3-12-5-10-22-15(12)13/h2-4,6-7,20H,5,8-11H2,1H3
• InChIKey: SOVQSYRTHXZORT-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]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1823611
• LogD (pH = 7.4): 0.34853998
• Log P: 0.36619908
• 摩尔折射率: 82.786 cm^3
• 极化性: 31.054619 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.86
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5