4-{3-[2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 660084
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO4/c1-19(2,22)9-7-15-5-4-6-16(13-15)18(21)20-10-12-24-17(14-20)8-11-23-3/h4-6,13,17,22H,7-12,14H2,1-3H3
• InChIKey: IQRFJNYJCOMQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[2-(2-methoxyethyl)-4-morpholinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7885207
• LogD (pH = 7.4): 1.7885209
• Log P: 1.7885209
• 摩尔折射率: 94.8123 cm^3
• 极化性: 36.462635 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7