2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid

• ChemBase编号: 344723
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1n(c(cc1C)C)CCCN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-11-14(2)22(20-13)8-4-7-21(3)18(19(23)24)15-5-6-16-17(12-15)26-10-9-25-16/h5-6,11-12,18H,4,7-10H2,1-3H3,(H,23,24)
• InChIKey: MGRHGAUUODWHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino})acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.94394344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9954115
• LogD (pH = 7.4): -0.9954206
• Log P: -0.99342567
• 摩尔折射率: 108.987 cm^3
• 极化性: 37.589684 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.36
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7