{4-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 735923
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C18H26N2O5/c1-23-17-3-2-15(10-16(17)19-4-7-24-8-5-19)18(22)20-6-9-25-13-14(11-20)12-21/h2-3,10,14,21H,4-9,11-13H2,1H3
• InChIKey: DIJCUXPVZPHXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(4-methoxy-3-morpholin-4-ylbenzoyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14829342
• LogD (pH = 7.4): 0.14829375
• Log P: 0.14829376
• 摩尔折射率: 94.8203 cm^3
• 极化性: 35.838146 Å^3
• 极化表面积: 71.47 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.41
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4