6-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 772884
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)Cc2cc3NC(=O)COc3cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27N3O3/c1-15-5-7-18(10-16(15)2)24-19-4-3-9-26(13-19)23(28)12-17-6-8-21-20(11-17)25-22(27)14-29-21/h5-8,10-11,19,24H,3-4,9,12-14H2,1-2H3,(H,25,27)
• InChIKey: OZLIOPBUSSCHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-(2-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.593988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.646005
• LogD (pH = 7.4): 2.797334
• Log P: 2.799678
• 摩尔折射率: 115.3247 cm^3
• 极化性: 42.787445 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4