6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 326515
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(c2cc3c(OCCO3)cc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1ccc2c(c1)OCCO2)Cc1nccn1C
• InChI: InChI=1S/C21H22N4O3/c1-3-25(14-20-22-8-9-24(20)2)21(26)16-4-6-17(23-13-16)15-5-7-18-19(12-15)28-11-10-27-18/h4-9,12-13H,3,10-11,14H2,1-2H3
• InChIKey: VHTGCBKMWKWCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3094672
• LogD (pH = 7.4): 1.8417495
• Log P: 1.8594276
• 摩尔折射率: 105.0342 cm^3
• 极化性: 41.208157 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.64
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5