N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 648780
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2cc(NC(=O)N3CC(c4cc(ccc4)C)CCC3)ccc2OCC1=O)C
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C22H25N3O3/c1-15-5-3-6-16(11-15)17-7-4-10-25(13-17)22(27)23-18-8-9-20-19(12-18)24(2)21(26)14-28-20/h3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1-2H3,(H,23,27)
• InChIKey: NNEXFASERMWHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)piperidine-1-carboxamide
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.690479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8327613
• LogD (pH = 7.4): 2.832761
• Log P: 2.8327613
• 摩尔折射率: 109.0239 cm^3
• 极化性: 41.00702 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2