2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 740482
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1(nc(c(c1C)NC(=O)C1Cc2c(OC1)c(OC)ccc2)C)CC(=O)O
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-10-16(11(2)21(20-10)8-15(22)23)19-18(24)13-7-12-5-4-6-14(25-3)17(12)26-9-13/h4-6,13H,7-9H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: XHFYFXBMKMHNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amido)-3,5-dimethylpyrazol-1-yl]acetic acid
• 别名: (4-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6322029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7624954
• LogD (pH = 7.4): -2.1710875
• Log P: 0.9054146
• 摩尔折射率: 105.9874 cm^3
• 极化性: 35.566845 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.28
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5