2-methyl-3-(4-phenyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 623909
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: Cc1[nH]c2c(c1C(=O)N1CCCN(CC1)c1ccccc1)C(=O)CCC2
• InChI: InChI=1S/C21H25N3O2/c1-15-19(20-17(22-15)9-5-10-18(20)25)21(26)24-12-6-11-23(13-14-24)16-7-3-2-4-8-16/h2-4,7-8,22H,5-6,9-14H2,1H3
• InChIKey: INMHVYLCNVTGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(4-phenyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-(4-phenyl-1,4-diazepane-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.9023285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3374467
• LogD (pH = 7.4): 2.4196875
• Log P: 2.4208558
• 摩尔折射率: 104.5525 cm^3
• 极化性: 38.5432 Å^3
• 极化表面积: 56.41 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: 0.92
• LOG S: -2.55
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2