2-[4-(4-cyclobutaneamidobenzoyl)morpholin-3-yl]acetic acid

• ChemBase编号: 392462
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C18H22N2O5/c21-16(22)10-15-11-25-9-8-20(15)18(24)13-4-6-14(7-5-13)19-17(23)12-2-1-3-12/h4-7,12,15H,1-3,8-11H2,(H,19,23)(H,21,22)
• InChIKey: ZNNIAHBLCCFPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclobutaneamidobenzoyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(4-cyclobutaneamidobenzoyl)morpholin-3-yl]acetic acid
• 别名: (4-{4-[(cyclobutylcarbonyl)amino]benzoyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8785067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33684653
• LogD (pH = 7.4): -1.9349892
• Log P: 1.2895762
• 摩尔折射率: 91.3217 cm^3
• 极化性: 34.444508 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5