8-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 493468
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N1CCC3(OC(=O)NC3)CCC1)c2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C17H19N3O5/c1-19-12-9-11(3-4-13(12)24-16(19)23)14(21)20-7-2-5-17(6-8-20)10-18-15(22)25-17/h3-4,9H,2,5-8,10H2,1H3,(H,18,22)
• InChIKey: PYHUCQIYUBDEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.508393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41260687
• LogD (pH = 7.4): 0.4126041
• Log P: 0.4126071
• 摩尔折射率: 87.2663 cm^3
• 极化性: 33.284126 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.94
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 1