4-(2,2-dimethyloxane-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 777432
• 分子式: C28H35FN2O4
• 平均质量: 482.5869032
• 单一同位素质量: 482.25808583
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H35FN2O4/c1-28(2)16-23(12-14-35-28)27(33)31-18-25(34-20-22-9-6-10-24(29)15-22)17-30(26(32)19-31)13-11-21-7-4-3-5-8-21/h3-10,15,23,25H,11-14,16-20H2,1-2H3
• InChIKey: ZSZSCAZXHHGWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.375189
• LogD (pH = 7.4): 3.37519
• Log P: 3.37519
• 摩尔折射率: 132.7085 cm^3
• 极化性: 51.393276 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7