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

• ChemBase编号: 367940
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C28H32N4O4/c1-20-14-26(30-21(2)29-20)28(34)32-17-25(36-19-23-10-7-11-24(15-23)35-3)16-31(27(33)18-32)13-12-22-8-5-4-6-9-22/h4-11,14-15,25H,12-13,16-19H2,1-3H3
• InChIKey: PMXBFENEBDFSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43059
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8927672
• LogD (pH = 7.4): 2.8928654
• Log P: 2.8928668
• 摩尔折射率: 137.3263 cm^3
• 极化性: 52.52003 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.89
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7