2-[3,5-dimethyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 602233
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C16H20N4O5S/c1-10-16(11(2)20(17-10)9-15(21)22)18-26(23,24)12-4-5-13-14(8-12)25-7-6-19(13)3/h4-5,8,18H,6-7,9H2,1-3H3,(H,21,22)
• InChIKey: NMAGBUKOJNVOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamido)pyrazol-1-yl]acetic acid
• 别名: (3,5-dimethyl-4-{[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1542454
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0368633
• LogD (pH = 7.4): -3.4628127
• Log P: -0.010542639
• 摩尔折射率: 106.5422 cm^3
• 极化性: 36.472668 Å^3
• 极化表面积: 113.76 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.96
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4