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

• ChemBase编号: 383104
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1(C(=O)C2CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1CC1
• InChI: InChI=1S/C25H30N2O4/c1-30-22-9-5-8-20(14-22)18-31-23-15-26(13-12-19-6-3-2-4-7-19)24(28)17-27(16-23)25(29)21-10-11-21/h2-9,14,21,23H,10-13,15-18H2,1H3
• InChIKey: AIQIHCHTYPOXCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7364554
• LogD (pH = 7.4): 2.7364557
• Log P: 2.7364557
• 摩尔折射率: 118.5468 cm^3
• 极化性: 46.186005 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7