3-(2H-1,3-benzodioxol-5-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 366980
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N3O4/c1-15-12-26-16(2)25(28-15)18-5-7-21-19(10-18)11-20(32-21)13-27-24(29)8-4-17-3-6-22-23(9-17)31-14-30-22/h3,5-7,9-10,12,20H,4,8,11,13-14H2,1-2H3,(H,27,29)
• InChIKey: BOEIBIWJVZAGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.946337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6996722
• LogD (pH = 7.4): 2.6997056
• Log P: 2.699706
• 摩尔折射率: 117.6178 cm^3
• 极化性: 47.27021 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.74
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6