1-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 441199
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccccc2)CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCC(=O)c1ccccc1)C
• InChI: InChI=1S/C25H31N3O4/c1-19(2)14-27-15-22(32-18-20-7-6-12-26-13-20)16-28(17-25(27)31)24(30)11-10-23(29)21-8-4-3-5-9-21/h3-9,12-13,19,22H,10-11,14-18H2,1-2H3
• InChIKey: YGLJUWHDFCEJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• 别名: 1-isobutyl-4-(4-oxo-4-phenylbutanoyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.928212
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6467813
• LogD (pH = 7.4): 1.7061036
• Log P: 1.706929
• 摩尔折射率: 121.6145 cm^3
• 极化性: 47.239643 Å^3
• 极化表面积: 79.81 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: 4.15
• LOG S: -2.26
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8