1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 443321
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H28N2O5/c1-31-21-9-5-6-19(12-21)13-26-14-22(32-17-18-10-11-18)15-27(16-23(26)28)25(30)24(29)20-7-3-2-4-8-20/h2-9,12,18,22H,10-11,13-17H2,1H3
• InChIKey: QENJDZWDYRVUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-[oxo(phenyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38425
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4379356
• LogD (pH = 7.4): 2.4379356
• Log P: 2.4379356
• 摩尔折射率: 119.334 cm^3
• 极化性: 46.249054 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.95
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7