4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 850988
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)N1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1[nH]c2c(c1)cc(cc2)C
• InChI: InChI=1S/C23H25N3O3/c1-16-3-8-20-18(13-16)14-21(24-20)23(28)25-10-9-22(27)26(12-11-25)15-17-4-6-19(29-2)7-5-17/h3-8,13-14,24H,9-12,15H2,1-2H3
• InChIKey: DTQOFVFPZOPOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[(5-methyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 极化性: 43.77238 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.588422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.554105
• LogD (pH = 7.4): 2.5541027
• Log P: 2.5541053
• 摩尔折射率: 112.4414 cm^3

Provided by Chembridge

• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.16