N-(1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-methyl-1-oxobutan-2-yl)benzamide

• ChemBase编号: 221276
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C(NC(=O)c1ccccc1)C(C)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-15(2)22(26-23(28)16-7-5-4-6-8-16)24(29)27-12-11-21-19(14-27)18-13-17(30-3)9-10-20(18)25-21/h4-10,13,15,22,25H,11-12,14H2,1-3H3,(H,26,28)
• InChIKey: BZJIYVFANAVWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-methyl-1-oxobutan-2-yl)benzamide
• IUPAC传统名: N-(1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-methyl-1-oxobutan-2-yl)benzamide

登记号

• PubChem SID: 164277186
• PubChem CID: 42648764

理论计算性质

• Acid pKa: 14.974507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0189662
• LogD (pH = 7.4): 3.0189664
• Log P: 3.0189664
• 摩尔折射率: 116.6826 cm^3
• 极化性: 45.683796 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds