2-(3-acetyl-1H-indol-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

• ChemBase编号: 587993
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1CCN(CCC1)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-4-18(20(25)22-11-7-10-21(3)12-13-22)23-14-17(15(2)24)16-8-5-6-9-19(16)23/h5-6,8-9,14,18H,4,7,10-13H2,1-3H3
• InChIKey: UOXOUGFTVZIVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
• 别名: 1-(1-{1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]propyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.712282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30765024
• LogD (pH = 7.4): 1.7730495
• Log P: 1.9700902
• 摩尔折射率: 100.0776 cm^3
• 极化性: 39.70959 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.93
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4