1-(4-methyl-1,4-diazepan-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 480489
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H27N3O/c1-13-10-14(2)19-17(11-13)16(15(3)20-19)12-18(23)22-7-5-6-21(4)8-9-22/h10-11,20H,5-9,12H2,1-4H3
• InChIKey: PVANBUFHGXZASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepan-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-1,4-diazepan-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.053506427
• LogD (pH = 7.4): 1.7170985
• Log P: 2.483649
• 摩尔折射率: 96.2153 cm^3
• 极化性: 37.594257 Å^3
• 极化表面积: 39.34 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: 3.02
• LOG S: -4.07
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2