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

• ChemBase编号: 352264
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2noc3c2CCCC3)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C22H26N4O2/c1-15-12-16(2)26(23-15)13-17-8-10-18(11-9-17)22(27)25(3)14-20-19-6-4-5-7-21(19)28-24-20/h8-12H,4-7,13-14H2,1-3H3
• InChIKey: MSDOZOKDQCOONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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): 3.1385722
• LogD (pH = 7.4): 3.1413062
• Log P: 3.1413412
• 摩尔折射率: 121.2331 cm^3
• 极化性: 40.588524 Å^3
• 极化表面积: 64.16 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: -3.87
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5