3,5,7-trimethyl-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 555662
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C23H28N4O/c1-15-12-16(2)21-19(13-15)18(4)22(25-21)23(28)27-9-5-8-26(10-11-27)20-6-7-24-14-17(20)3/h6-7,12-14,25H,5,8-11H2,1-4H3
• InChIKey: COKAAZSFBITHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.055362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9397483
• LogD (pH = 7.4): 2.9999468
• Log P: 3.9242141
• 摩尔折射率: 115.3157 cm^3
• 极化性: 43.758404 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2