N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1,3-oxazol-5-yl)benzamide

• ChemBase编号: 397241
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)c1ccc(c2ocnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cnco1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H22N2O4/c22-18(15-3-1-14(2-4-15)17-12-20-13-24-17)21-16-5-8-25-19(11-16)6-9-23-10-7-19/h1-4,12-13,16H,5-11H2,(H,21,22)
• InChIKey: NNYNEMBPROMEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1,3-oxazol-5-yl)benzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(1,3-oxazol-5-yl)benzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(1,3-oxazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.589929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40281525
• LogD (pH = 7.4): 0.40282086
• Log P: 0.40282094
• 摩尔折射率: 92.5968 cm^3
• 极化性: 36.59978 Å^3
• 极化表面积: 73.59 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: 0.92
• LOG S: -3.57
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 3