2-[4-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)morpholin-3-yl]acetic acid

• ChemBase编号: 384424
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cccc(c1)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c21-16-6-4-14(5-7-16)12-22-17-3-1-2-15(10-17)20(26)23-8-9-27-13-18(23)11-19(24)25/h1-7,10,18,22H,8-9,11-13H2,(H,24,25)
• InChIKey: MZOZVIBXZBSBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.2191973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71329087
• LogD (pH = 7.4): -0.9534938
• Log P: 1.7837821
• 摩尔折射率: 99.4813 cm^3
• 极化性: 36.983727 Å^3
• 极化表面积: 78.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 78.87 Å^2