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

• ChemBase编号: 407922
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-14-22-7-6-20(15)24-8-3-9-25(11-10-24)21(26)19-13-16-12-17(27-2)4-5-18(16)23-19/h4-7,12-14,23H,3,8-11H2,1-2H3
• InChIKey: HCMDIHNZUMROSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.655782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2418128
• LogD (pH = 7.4): 1.3020093
• Log P: 2.2262785
• 摩尔折射率: 106.6553 cm^3
• 极化性: 40.96454 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3