2-[4-({2-[(2-methylphenyl)methoxy]phenyl}methyl)morpholin-3-yl]acetic acid

• ChemBase编号: 325897
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(Cc2c(OCc3c(C)cccc3)cccc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C21H25NO4/c1-16-6-2-3-8-18(16)14-26-20-9-5-4-7-17(20)13-22-10-11-25-15-19(22)12-21(23)24/h2-9,19H,10-15H2,1H3,(H,23,24)
• InChIKey: ZLYQVUICQGKTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[(2-methylphenyl)methoxy]phenyl}methyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-({2-[(2-methylphenyl)methoxy]phenyl}methyl)morpholin-3-yl]acetic acid
• 别名: (4-{2-[(2-methylbenzyl)oxy]benzyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3176458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9916769
• LogD (pH = 7.4): 0.5193287
• Log P: 0.9962466
• 摩尔折射率: 100.2464 cm^3
• 极化性: 39.087093 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7