2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 554836
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H23N3O4/c1-22(11-15-13-4-2-3-5-14(13)20-21-15)18(19(23)24)12-6-7-16-17(10-12)26-9-8-25-16/h6-7,10,18H,2-5,8-9,11H2,1H3,(H,20,21)(H,23,24)
• InChIKey: ILVBQIRRJFJAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6829882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25051725
• LogD (pH = 7.4): -0.84728026
• Log P: 0.4035839
• 摩尔折射率: 96.6795 cm^3
• 极化性: 36.94713 Å^3
• 极化表面积: 87.68 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: 3.4
• LOG S: -6.78
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5