N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 597343
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)cccc2)C)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25(15-20-23-18-10-4-5-11-19(18)24-20)21(27)12-6-7-13-26-14-16-8-2-3-9-17(16)22(26)28/h2-5,8-11H,6-7,12-15H2,1H3,(H,23,24)
• InChIKey: YVIOKEZPRKOUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.469327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.070502
• LogD (pH = 7.4): 2.193132
• Log P: 2.1949987
• 摩尔折射率: 108.0901 cm^3
• 极化性: 42.27908 Å^3
• 极化表面积: 69.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 69.3 Å^2