4-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide

• ChemBase编号: 834487
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NCCc1nc2c(n1C)cccc2)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-25-20-10-5-4-9-19(20)24-21(25)12-13-23-22(27)11-6-14-26-15-17-7-2-3-8-18(17)16-26/h2-5,7-10H,6,11-16H2,1H3,(H,23,27)
• InChIKey: DSGRHQBOEHQFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.90522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11119862
• LogD (pH = 7.4): 1.8336371
• Log P: 2.6308472
• 摩尔折射率: 107.8594 cm^3
• 极化性: 42.770847 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7