N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 844704
• 分子式: C23H20ClN5O3
• 平均质量: 449.8896
• 单一同位素质量: 449.12546721
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C23H20ClN5O3/c24-18-9-14(16-10-25-13-26-11-16)7-15-8-17(32-22(15)18)12-27-21(30)5-6-29-20-4-2-1-3-19(20)28-23(29)31/h1-4,7,9-11,13,17H,5-6,8,12H2,(H,27,30)(H,28,31)
• InChIKey: HLWAHPQADSYRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.899869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3935788
• LogD (pH = 7.4): 2.3936014
• Log P: 2.393603
• 摩尔折射率: 120.7509 cm^3
• 极化性: 46.615063 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.75
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6