methyl 2-(2-{[2-(5-carbamoylthiophen-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetate

• ChemBase编号: 594239
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: s1c(C2N(Cc3c(OCC(=O)OC)cccc3)CCC2)ccc1C(=O)N
• Canonical SMILES: COC(=O)COc1ccccc1CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H22N2O4S/c1-24-18(22)12-25-15-7-3-2-5-13(15)11-21-10-4-6-14(21)16-8-9-17(26-16)19(20)23/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,20,23)
• InChIKey: YYOYUHQBGAETKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[2-(5-carbamoylthiophen-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetate
• IUPAC传统名: methyl 2-(2-{[2-(5-carbamoylthiophen-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetate
• 别名: methyl [2-({2-[5-(aminocarbonyl)-2-thienyl]-1-pyrrolidinyl}methyl)phenoxy]acetate

理论计算性质

JChem

• Acid pKa: 13.492644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3024987
• LogD (pH = 7.4): 2.002697
• Log P: 2.4668474
• 摩尔折射率: 99.4938 cm^3
• 极化性: 38.426594 Å^3
• 极化表面积: 81.86 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: 2.23
• LOG S: -3.84
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 8