4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 615740
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)noc(c1)C1CC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C24H30N4O5/c29-23-15-28(24(30)21-10-22(33-26-21)19-3-4-19)14-20(32-16-18-2-1-7-25-11-18)13-27(23)12-17-5-8-31-9-6-17/h1-2,7,10-11,17,19-20H,3-6,8-9,12-16H2
• InChIKey: GZFJKWYNSUPYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431042
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47306406
• LogD (pH = 7.4): 0.53238624
• Log P: 0.5332116
• 摩尔折射率: 120.537 cm^3
• 极化性: 45.88395 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.72
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7