N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 731045
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C17H20N2O2S/c20-17(10-14-3-6-18-7-4-14)19(11-15-5-9-22-13-15)12-16-2-1-8-21-16/h3-7,9,13,16H,1-2,8,10-12H2
• InChIKey: GQYAONSRBFXHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-pyridin-4-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8439116
• LogD (pH = 7.4): 1.9555511
• Log P: 1.9572353
• 摩尔折射率: 86.7974 cm^3
• 极化性: 33.579174 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.65
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6