N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 830553
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(noc2c1CCCC2)C(=O)NC1CC2(OC1)CCNCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C16H23N3O3/c20-15(14-12-3-1-2-4-13(12)22-19-14)18-11-9-16(21-10-11)5-7-17-8-6-16/h11,17H,1-10H2,(H,18,20)
• InChIKey: PJMVVWXGWHGAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.597235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7361915
• LogD (pH = 7.4): -2.0375142
• Log P: 0.48305902
• 摩尔折射率: 82.2729 cm^3
• 极化性: 31.182865 Å^3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.77
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 2