N,N,4-trimethyl-3-{[(5-methylpyridin-3-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 487273
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1cc(cnc1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)Nc1cncc(c1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-7-15(11-21-10-13)22-19(25)9-16-12-27-18-6-5-14(20(26)23(2)3)8-17(18)24(16)4/h5-8,10-11,16H,9,12H2,1-4H3,(H,22,25)
• InChIKey: UQNPVCYYWGJQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[(5-methylpyridin-3-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[(5-methylpyridin-3-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-{2-[(5-methylpyridin-3-yl)amino]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.663406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4732887
• LogD (pH = 7.4): 1.5537415
• Log P: 1.5548998
• 摩尔折射率: 105.4684 cm^3
• 极化性: 38.812473 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4