N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 498062
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)c1occc1
• Canonical SMILES: CN(CCN(C(=O)c1ccco1)Cc1ccsc1)C
• InChI: InChI=1S/C14H18N2O2S/c1-15(2)6-7-16(10-12-5-9-19-11-12)14(17)13-4-3-8-18-13/h3-5,8-9,11H,6-7,10H2,1-2H3
• InChIKey: GPIAKSDQGFWDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.99879324
• LogD (pH = 7.4): 0.75667566
• Log P: 1.8550445
• 摩尔折射率: 77.0582 cm^3
• 极化性: 29.024729 Å^3
• 极化表面积: 36.69 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: 2.13
• LOG S: -3.05
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6