2-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propanoic acid

• ChemBase编号: 664726
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c([nH]cc1)CN(Cc1cc(c(OC(C(=O)O)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC(C(=O)O)C)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H21N3O4/c1-11(16(20)21)23-13-5-4-12(8-14(13)22-3)9-19(2)10-15-17-6-7-18-15/h4-8,11H,9-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: QUYGVQUDNVLCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propanoic acid
• IUPAC传统名: 2-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propanoic acid
• 别名: 2-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9783063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4174434
• LogD (pH = 7.4): -1.1635845
• Log P: -0.40945315
• 摩尔折射率: 85.0 cm^3
• 极化性: 33.042793 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.44
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8