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

• ChemBase编号: 386858
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCc1c[nH]nc1)C)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-23(2)20(27)15-5-6-18-17(9-15)25(4)16(13-28-18)10-19(26)24(3)8-7-14-11-21-22-12-14/h5-6,9,11-12,16H,7-8,10,13H2,1-4H3,(H,21,22)
• InChIKey: DBXQSUOJHUVWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7824342
• LogD (pH = 7.4): 0.782575
• Log P: 0.78257686
• 摩尔折射率: 108.9774 cm^3
• 极化性: 40.3016 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.14
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6