4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 494720
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1ccncc1)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(Cc1ccncc1)C)CC
• InChI: InChI=1S/C19H27N3O2/c1-5-17-16(14-22(6-2)7-3)12-18(24-17)19(23)21(4)13-15-8-10-20-11-9-15/h8-12H,5-7,13-14H2,1-4H3
• InChIKey: GZQBCPHHJZPFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(pyridin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52972484
• LogD (pH = 7.4): 1.3523922
• Log P: 2.2153819
• 摩尔折射率: 97.49 cm^3
• 极化性: 36.741802 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8