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

• ChemBase编号: 414295
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: N1(C(=O)C(=O)Cc2ccccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C26H30N2O5/c1-32-22-9-5-8-21(12-22)14-27-15-23(33-18-20-10-11-20)16-28(17-25(27)30)26(31)24(29)13-19-6-3-2-4-7-19/h2-9,12,20,23H,10-11,13-18H2,1H3
• InChIKey: YJFDZMRAYKJLBO-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]-3-phenylpropane-1,2-dione
• IUPAC传统名: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-3-phenylpropane-1,2-dione
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(2-oxo-3-phenylpropanoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.670281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.847662
• LogD (pH = 7.4): 2.8476617
• Log P: 2.847662
• 摩尔折射率: 123.7899 cm^3
• 极化性: 48.111195 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.4
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8