N-(1H-indol-4-ylmethyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 651214
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H22N4O/c1-16-19(7-3-8-21(16)26-14-17-5-4-11-24-13-17)23(28)27-15-18-6-2-9-22-20(18)10-12-25-22/h2-13,25-26H,14-15H2,1H3,(H,27,28)
• InChIKey: YZEUCPNQETUROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-(1H-indol-4-ylmethyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.334432
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2895095
• LogD (pH = 7.4): 3.362759
• Log P: 3.3637974
• 摩尔折射率: 113.4229 cm^3
• 极化性: 43.27588 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.77
• LOG S: -2.97
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6