2-[4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 862324
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1ccc(OCC(=O)N2CCOCC2)cc1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c1-2-20(17-12-25-13-18(17)22)11-15-3-5-16(6-4-15)26-14-19(23)21-7-9-24-10-8-21/h3-6,17-18,22H,2,7-14H2,1H3/t17-,18-/m0/s1
• InChIKey: NSIZFOSRXUIMNS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: (3R*,4S*)-4-{ethyl[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]amino}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.74322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.479391
• LogD (pH = 7.4): -0.70687985
• Log P: 0.22460333
• 摩尔折射率: 97.2944 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7