4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 315378
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C26H30N4O5/c1-4-23-25(18(2)35-28-23)26(32)30-15-22(34-17-20-6-5-11-27-12-20)14-29(24(31)16-30)13-19-7-9-21(33-3)10-8-19/h5-12,22H,4,13-17H2,1-3H3
• InChIKey: NUCYDFCVVTUUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388521
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6403586
• LogD (pH = 7.4): 1.6996875
• Log P: 1.700513
• 摩尔折射率: 130.7163 cm^3
• 极化性: 49.42447 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.32
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6