N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 757096
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(NC(=O)c2cc(CN(Cc3n(ccn3)C)C)ccc2)c(onc1C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cccc(c1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-18(14(2)26-22-13)21-19(25)16-7-5-6-15(10-16)11-23(3)12-17-20-8-9-24(17)4/h5-10H,11-12H2,1-4H3,(H,21,25)
• InChIKey: ZCHBOXLPCXKBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.756276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7544123
• LogD (pH = 7.4): 1.5635493
• Log P: 1.6048499
• 摩尔折射率: 103.1085 cm^3
• 极化性: 37.667877 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.12
• LOG S: -3.19
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6