2-[1-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase编号: 734464
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: C(=O)(N1CC(CC(=O)O)CNCC1)c1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C15H19FN2O3/c1-10-6-12(16)2-3-13(10)15(21)18-5-4-17-8-11(9-18)7-14(19)20/h2-3,6,11,17H,4-5,7-9H2,1H3,(H,19,20)
• InChIKey: VRPYBWVWYKGGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC传统名: [1-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-6-yl]acetic acid
• 别名: [1-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7764068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.422141
• LogD (pH = 7.4): -1.4298059
• Log P: -1.4179476
• 摩尔折射率: 76.491 cm^3
• 极化性: 28.864677 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.76
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3