3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase编号: 433336
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n(ccn1)C)CN(Cc1cc(C(=O)Nc2cc3c(C(=O)CC3)cc2)ccc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C23H24N4O2/c1-26(15-22-24-10-11-27(22)2)14-16-4-3-5-18(12-16)23(29)25-19-7-8-20-17(13-19)6-9-21(20)28/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,25,29)
• InChIKey: URFIJVWGANFODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC传统名: 3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• 别名: 3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.54155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9219624
• LogD (pH = 7.4): 2.7315397
• Log P: 2.7726831
• 摩尔折射率: 115.593 cm^3
• 极化性: 42.994476 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6