2-methyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 754106
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C15H22N4O4/c1-11-9-16-14(20)2-3-19(11)15(21)13-8-12(23-17-13)10-18-4-6-22-7-5-18/h8,11H,2-7,9-10H2,1H3,(H,16,20)
• InChIKey: YETTUUJZHIAXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.421597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1292695
• LogD (pH = 7.4): -0.9613122
• Log P: -0.95868903
• 摩尔折射率: 83.4472 cm^3
• 极化性: 31.497904 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -4.01
• LOG S: 0.49
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3