1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 750439
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1CC(COCC1)CO)cc2)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C21H24N2O3/c1-22-19-5-3-2-4-17(19)18-10-15(6-7-20(18)22)11-21(25)23-8-9-26-14-16(12-23)13-24/h2-7,10,16,24H,8-9,11-14H2,1H3
• InChIKey: SRCWRZTUNDIZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: {4-[(9-methyl-9H-carbazol-3-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7379029
• LogD (pH = 7.4): 1.7379029
• Log P: 1.737903
• 摩尔折射率: 101.2163 cm^3
• 极化性: 41.34279 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.91
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3