N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 756516
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H26N2OS/c24-21(20-14-17-8-4-5-9-19(17)25-20)22-11-13-23-12-10-18(15-23)16-6-2-1-3-7-16/h1-3,6-7,14,18H,4-5,8-13,15H2,(H,22,24)
• InChIKey: QRCPHFNMAYOWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9200479
• LogD (pH = 7.4): 3.6913836
• Log P: 4.468356
• 摩尔折射率: 104.47 cm^3
• 极化性: 39.66382 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5