N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 759586
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H24N2O5/c1-13-2-3-16-15(10-13)21(18(23)26-16)12-17(22)20-14-4-7-25-19(11-14)5-8-24-9-6-19/h2-3,10,14H,4-9,11-12H2,1H3,(H,20,22)
• InChIKey: KMGCFGWDQSHDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44997174
• LogD (pH = 7.4): 0.44997174
• Log P: 0.44997174
• 摩尔折射率: 94.0654 cm^3
• 极化性: 36.52579 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.29
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3