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

• ChemBase编号: 704984
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C(c2sc(C(=O)NCCOC)cc2)CCC1
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N3O2S/c1-24-17(14-16-6-3-4-7-18(16)24)15-25-12-5-8-19(25)20-9-10-21(28-20)22(26)23-11-13-27-2/h3-4,6-7,9-10,14,19H,5,8,11-13,15H2,1-2H3,(H,23,26)
• InChIKey: ZORGELXROBZXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9745746
• LogD (pH = 7.4): 2.736051
• Log P: 3.419781
• 摩尔折射率: 113.9778 cm^3
• 极化性: 44.60408 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 3.44
• LOG S: -5.04
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7