N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase编号: 729844
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1C(COCC1)CO)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: OCC1COCCN1C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C21H25N3O4/c1-2-23(18-6-4-3-5-7-18)20(26)16-8-10-17(11-9-16)22-21(27)24-12-13-28-15-19(24)14-25/h3-11,19,25H,2,12-15H2,1H3,(H,22,27)
• InChIKey: SOMUJLYWZCHUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC传统名: N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-(hydroxymethyl)morpholine-4-carboxamide
• 别名: N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7886862
• LogD (pH = 7.4): 1.788684
• Log P: 1.7886863
• 摩尔折射率: 107.8261 cm^3
• 极化性: 40.595024 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.62
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5