N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 423121
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2c(c1)OCCN2C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-8-21-17(11-14)12-15(2)23(4)20(24)16-5-6-18-19(13-16)25-10-9-22(18)3/h5-8,11,13,15H,9-10,12H2,1-4H3
• InChIKey: UUTAQQRQDHQMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N,4-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6081047
• LogD (pH = 7.4): 2.802169
• Log P: 2.8053677
• 摩尔折射率: 99.9455 cm^3
• 极化性: 37.59327 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.57
• LOG S: -2.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4