5-{1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl}-N-(2-methoxyethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 582386
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: c1(sc(C2N(Cc3cc(F)ccc3)CCC2)cc1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C1CCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H25FN2O2S/c1-22(11-12-25-2)20(24)19-9-8-18(26-19)17-7-4-10-23(17)14-15-5-3-6-16(21)13-15/h3,5-6,8-9,13,17H,4,7,10-12,14H2,1-2H3
• InChIKey: GGQCAUFPZCMRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl}-N-(2-methoxyethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl}-N-(2-methoxyethyl)-N-methylthiophene-2-carboxamide
• 别名: 5-[1-(3-fluorobenzyl)-2-pyrrolidinyl]-N-(2-methoxyethyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5455334
• LogD (pH = 7.4): 3.185711
• Log P: 3.5437198
• 摩尔折射率: 103.2302 cm^3
• 极化性: 39.159523 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7