N-(furan-3-ylmethyl)-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 461344
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N(Cc1cocc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(Cc1ccoc1)C
• InChI: InChI=1S/C20H21N3O2/c1-15-18(20(24)23(2)13-17-8-10-25-14-17)6-3-7-19(15)22-12-16-5-4-9-21-11-16/h3-11,14,22H,12-13H2,1-2H3
• InChIKey: CBRIDKQQFPRSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-(3-furylmethyl)-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5546904
• LogD (pH = 7.4): 2.6279192
• Log P: 2.628957
• 摩尔折射率: 99.7465 cm^3
• 极化性: 36.734753 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.47
• LOG S: -2.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6