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

• ChemBase编号: 491877
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)Cc2ccc(cc2)OC)noc(c1)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C26H28N4O5/c1-33-21-6-2-18(3-7-21)13-29-14-22(34-17-19-8-10-27-11-9-19)15-30(16-25(29)31)26(32)23-12-24(35-28-23)20-4-5-20/h2-3,6-12,20,22H,4-5,13-17H2,1H3
• InChIKey: OLUOOVLRRRCEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.386488
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.573799
• LogD (pH = 7.4): 1.6766956
• Log P: 1.6782266
• 摩尔折射率: 128.3193 cm^3
• 极化性: 48.785896 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: 2.62
• LOG S: -3.55
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7