1-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl}-3-methylpentane-1,4-dione

• ChemBase编号: 342490
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: N1(C(=O)CC(C(=O)C)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CC(C(=O)C)C
• InChI: InChI=1S/C27H34N2O5/c1-20(21(2)30)14-26(31)29-17-25(34-19-23-10-7-11-24(15-23)33-3)16-28(27(32)18-29)13-12-22-8-5-4-6-9-22/h4-11,15,20,25H,12-14,16-19H2,1-3H3
• InChIKey: DFRAOSBMYHOOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl}-3-methylpentane-1,4-dione
• IUPAC传统名: 1-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl}-3-methylpentane-1,4-dione
• 别名: 6-[(3-methoxybenzyl)oxy]-4-(3-methyl-4-oxopentanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.861715
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6541338
• LogD (pH = 7.4): 2.654134
• Log P: 2.654134
• 摩尔折射率: 130.1665 cm^3
• 极化性: 50.67425 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.46
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9