4-[(diethylamino)methyl]-5-ethyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 460782
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(c(o1)CC)CN(CC)CC)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-5-12-24(15-17-10-9-11-22-14-17)21(25)20-13-18(19(6-2)26-20)16-23(7-3)8-4/h5,9-11,13-14H,1,6-8,12,15-16H2,2-4H3
• InChIKey: CHNRSYOVJPTTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: N-allyl-4-[(diethylamino)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23978385
• LogD (pH = 7.4): 2.0851538
• Log P: 2.946632
• 摩尔折射率: 106.6527 cm^3
• 极化性: 40.18565 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 10