2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 737677
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H20N4O4/c1-25(10-15-12-28-19-8-4-5-9-20(19)30-15)22(27)17-13-29-21(24-17)11-26-14-23-16-6-2-3-7-18(16)26/h2-9,13-15H,10-12H2,1H3
• InChIKey: NHEFXEPYVZMZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0035565
• LogD (pH = 7.4): 2.2756941
• Log P: 2.2811742
• 摩尔折射率: 107.7306 cm^3
• 极化性: 42.414886 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.06
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5