3-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 658630
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CCN(Cc3cc(ccc3)C)CC1)c2)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C21H23N3O3/c1-15-4-3-5-16(12-15)14-23-8-10-24(11-9-23)20(25)17-6-7-19-18(13-17)22(2)21(26)27-19/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: QDJHVYQHVCAWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-benzoxazol-2-one
• 别名: 3-methyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1138746
• LogD (pH = 7.4): 2.4459014
• Log P: 2.578699
• 摩尔折射率: 103.9558 cm^3
• 极化性: 39.34148 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 3