N-[1-(furan-2-yl)ethyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 406001
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N(C(c1occc1)C)C)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1C)NCc1cccnc1)C)c1ccco1
• InChI: InChI=1S/C21H23N3O2/c1-15-18(21(25)24(3)16(2)20-10-6-12-26-20)8-4-9-19(15)23-14-17-7-5-11-22-13-17/h4-13,16,23H,14H2,1-3H3
• InChIKey: MIODOQXNBVJHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[1-(2-furyl)ethyl]-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): 2.8912704
• LogD (pH = 7.4): 2.9644954
• Log P: 2.9655333
• 摩尔折射率: 104.0428 cm^3
• 极化性: 38.576927 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: 2.78
• LOG S: -2.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6