1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 768367
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-15-18(21(26)25(24(15)3)16-9-5-4-6-10-16)13-23(2)14-19-17-11-7-8-12-20(17)27-22-19/h4-6,9-10H,7-8,11-14H2,1-3H3
• InChIKey: IWEUAUNBGJRCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2264551
• LogD (pH = 7.4): 2.354101
• Log P: 2.429336
• 摩尔折射率: 107.3215 cm^3
• 极化性: 40.0012 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 5