2-(4-chloro-2-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 742544
• 分子式: C16H21ClN2O4
• 平均质量: 340.80194
• 单一同位素质量: 340.11898484
• SMILES: C1(C(=O)NCC)CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C16H21ClN2O4/c1-2-18-16(22)11-5-6-19(8-11)9-12-7-13(17)3-4-14(12)23-10-15(20)21/h3-4,7,11H,2,5-6,8-10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: IDFOSDTVWOPARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}phenoxyacetic acid
• 别名: [4-chloro-2-({3-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3423688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.331441
• LogD (pH = 7.4): -1.4232444
• Log P: -1.3327556
• 摩尔折射率: 87.0477 cm^3
• 极化性: 33.86585 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.52
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7