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

• ChemBase编号: 365546
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1cnc(N)cc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)Nc1ccc(nc1)N
• InChI: InChI=1S/C19H23N5O3/c1-23(2)19(26)12-4-6-16-15(8-12)24(3)14(11-27-16)9-18(25)22-13-5-7-17(20)21-10-13/h4-8,10,14H,9,11H2,1-3H3,(H2,20,21)(H,22,25)
• InChIKey: FBDOECKWRPDPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29606685
• LogD (pH = 7.4): 0.79396427
• Log P: 0.80701005
• 摩尔折射率: 105.4411 cm^3
• 极化性: 38.202976 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 0.67
• LOG S: -2.47
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4