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

• ChemBase编号: 511841
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c2c([nH]nc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1cn[nH]2)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C21H23N5O3/c1-25(2)21(28)13-7-8-19-18(9-13)26(3)14(12-29-19)10-20(27)23-16-5-4-6-17-15(16)11-22-24-17/h4-9,11,14H,10,12H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: RUPTZUULMFFIKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.077446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5821924
• LogD (pH = 7.4): 1.5822036
• Log P: 1.5822128
• 摩尔折射率: 112.5992 cm^3
• 极化性: 42.241558 Å^3
• 极化表面积: 90.56 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: 0.93
• LOG S: -2.86
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4