5-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl}-N-(2-methoxyethyl)thiophene-2-carboxamide

• ChemBase编号: 425184
• 分子式: C17H21ClN2O2S2
• 平均质量: 384.94384
• 单一同位素质量: 384.0732976
• SMILES: s1c(C2N(Cc3sc(cc3)Cl)CCC2)ccc1C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H21ClN2O2S2/c1-22-10-8-19-17(21)15-6-5-14(24-15)13-3-2-9-20(13)11-12-4-7-16(18)23-12/h4-7,13H,2-3,8-11H2,1H3,(H,19,21)
• InChIKey: JPPLCNVZIOOFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: 5-{1-[(5-chloro-2-thienyl)methyl]-2-pyrrolidinyl}-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.922125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1738307
• LogD (pH = 7.4): 3.6539862
• Log P: 3.8602638
• 摩尔折射率: 98.9717 cm^3
• 极化性: 38.28599 Å^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.9