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

• ChemBase编号: 428887
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(c(ccc1)C)O)C
• Canonical SMILES: O=C(Nc1cccc(c1O)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-6-5-7-16(20(13)26)22-19(25)11-15-12-28-18-9-8-14(21(27)23(2)3)10-17(18)24(15)4/h5-10,15,26H,11-12H2,1-4H3,(H,22,25)
• InChIKey: YCTPZZFNBSAEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxy-3-methylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxy-3-methylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxy-3-methylphenyl)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: 9.161439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4689112
• LogD (pH = 7.4): 2.4615953
• Log P: 2.469007
• 摩尔折射率: 109.6062 cm^3
• 极化性: 40.318535 Å^3
• 极化表面积: 82.11 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: 1.42
• LOG S: -3.21
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4