N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 621653
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(O1)cccc2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-3-24(11-10-20-22-15-9-8-14(2)12-16(15)23-20)21(25)19-13-26-17-6-4-5-7-18(17)27-19/h4-9,12,19H,3,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: QFIHZLUPYGERIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.981107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5678575
• LogD (pH = 7.4): 2.9976993
• Log P: 3.0078673
• 摩尔折射率: 101.8002 cm^3
• 极化性: 40.72397 Å^3
• 极化表面积: 67.45 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: 3.6
• LOG S: -4.94
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5