4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase编号: 386857
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2noc3c2CCCC3)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C21H24N4O2/c1-14-12-15(2)25(22-14)17-10-8-16(9-11-17)21(26)24(3)13-19-18-6-4-5-7-20(18)27-23-19/h8-12H,4-7,13H2,1-3H3
• InChIKey: WZGPPIUJZBBVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.073511
• LogD (pH = 7.4): 3.07481
• Log P: 3.0748265
• 摩尔折射率: 106.0788 cm^3
• 极化性: 39.49921 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4