1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 443892
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C24H30N4O/c1-16-6-7-17(2)24-23(16)21(19(4)26-24)15-22(29)28-11-5-10-27(12-13-28)20-8-9-25-18(3)14-20/h6-9,14,26H,5,10-13,15H2,1-4H3
• InChIKey: HHJCNTOLXVLPTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8405304
• LogD (pH = 7.4): 2.0354776
• Log P: 3.288467
• 摩尔折射率: 119.1484 cm^3
• 极化性: 45.81434 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3