N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide

• ChemBase编号: 764007
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: N(C(=O)c1cc2c(scc2)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H20N2O2S/c23-20(16-6-7-19-15(12-16)8-11-25-19)22(14-18-5-3-10-24-18)13-17-4-1-2-9-21-17/h1-2,4,6-9,11-12,18H,3,5,10,13-14H2
• InChIKey: FSYTYHOZSJBOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1364527
• LogD (pH = 7.4): 3.1538973
• Log P: 3.1541247
• 摩尔折射率: 98.4581 cm^3
• 极化性: 39.030045 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5