2-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)propanoic acid

• ChemBase编号: 404988
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12c(non1)ccc(c2)CN(Cc1c(OC(C(=O)O)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H21N3O5/c1-12(19(23)24)26-18-14(5-4-6-17(18)25-3)11-22(2)10-13-7-8-15-16(9-13)21-27-20-15/h4-9,12H,10-11H2,1-3H3,(H,23,24)
• InChIKey: DFJHYMBYHIQWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)propanoic acid
• 别名: 2-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2065406
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0040806155
• LogD (pH = 7.4): -0.1973034
• Log P: -0.0056142067
• 摩尔折射率: 98.795 cm^3
• 极化性: 38.85431 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.21
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 8