2-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 584281
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)COc2ccc(CN3CC(COCC3)CO)cc2)CCOCC1
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c22-13-17-12-20(5-8-25-14-17)11-16-1-3-18(4-2-16)26-15-19(23)21-6-9-24-10-7-21/h1-4,17,22H,5-15H2
• InChIKey: RNYRWEMPWJQGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: {4-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.331124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6625476
• LogD (pH = 7.4): -0.898691
• Log P: -0.19795293
• 摩尔折射率: 97.7628 cm^3
• 极化性: 38.253475 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6