2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-butoxy-4-fluorophenyl)acetic acid

• ChemBase编号: 525640
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(cc(cc1)F)OCCCC
• Canonical SMILES: CCCCOc1cc(F)ccc1C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H27FN2O4/c1-3-4-12-26-17-13-15(20)6-7-16(17)18(19(24)25)22-9-5-8-21(10-11-22)14(2)23/h6-7,13,18H,3-5,8-12H2,1-2H3,(H,24,25)
• InChIKey: GHAUNGCAEOPBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-butoxy-4-fluorophenyl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(2-butoxy-4-fluorophenyl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(2-butoxy-4-fluorophenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4753143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5991519
• LogD (pH = 7.4): -0.8200627
• Log P: -0.5962581
• 摩尔折射率: 96.1705 cm^3
• 极化性: 37.17553 Å^3
• 极化表面积: 70.08 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: 3.12
• LOG S: -6.61
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7