5-({[4-(4-hydroxyphenyl)butan-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 616644
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(CCc1ccc(cc1)O)C)C
• Canonical SMILES: CC(CCc1ccc(cc1)O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H25N3O2/c1-14(4-5-15-6-9-17(24)10-7-15)21-13-16-8-11-18-19(12-16)23(3)20(25)22(18)2/h6-12,14,21,24H,4-5,13H2,1-3H3
• InChIKey: ZRNYACPLGQQYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(4-hydroxyphenyl)butan-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[4-(4-hydroxyphenyl)butan-2-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[3-(4-hydroxyphenyl)-1-methylpropyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 10.426166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1591916
• LogD (pH = 7.4): 1.0242695
• Log P: 2.9813666
• 摩尔折射率: 99.8429 cm^3
• 极化性: 38.29408 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.61
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6