2-[4-chloro-2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 612727
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C1CC1)Cc1nccn1C)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-20-7-6-19-16(20)10-21(14-3-4-14)9-12-8-13(18)2-5-15(12)24-11-17(22)23/h2,5-8,14H,3-4,9-11H2,1H3,(H,22,23)
• InChIKey: PDPHHORNBQHGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxyacetic acid
• 别名: [4-chloro-2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9850929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6273394
• LogD (pH = 7.4): -0.38839605
• Log P: 0.66497105
• 摩尔折射率: 90.9556 cm^3
• 极化性: 35.273724 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.63
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8