5-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 740618
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(ncoc1C)C(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: CC(=CCN1CCC2(CC1)CCC(O2)CNC(=O)c1ncoc1C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)5-9-22-10-7-19(8-11-22)6-4-16(25-19)12-20-18(23)17-15(3)24-13-21-17/h5,13,16H,4,6-12H2,1-3H3,(H,20,23)
• InChIKey: SLYSJIOTOPMBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8721173
• LogD (pH = 7.4): -0.25803995
• Log P: 1.3052752
• 摩尔折射率: 98.2338 cm^3
• 极化性: 37.23199 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5