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

• ChemBase编号: 352749
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(onc(c1)C)C(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: CC(=CCN1CCC2(CC1)CCC(O2)CNC(=O)c1onc(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)5-9-22-10-7-19(8-11-22)6-4-16(24-19)13-20-18(23)17-12-15(3)21-25-17/h5,12,16H,4,6-11,13H2,1-3H3,(H,20,23)
• InChIKey: RKOHSJOUWMXHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9834722
• LogD (pH = 7.4): -0.36939842
• Log P: 1.1938888
• 摩尔折射率: 98.6577 cm^3
• 极化性: 37.232372 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: 3.08
• LOG S: -4.36
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5