7-(2-butoxybenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 539732
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1c(OCCCC)cccc1)CCC2)C
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O4/c1-3-4-12-24-16-9-6-5-8-15(16)17(22)21-11-7-10-19(14-21)13-20(2)18(23)25-19/h5-6,8-9H,3-4,7,10-14H2,1-2H3
• InChIKey: ZKDONBJPEXLYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-butoxybenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(2-butoxybenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(2-butoxybenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5201042
• LogD (pH = 7.4): 2.5201044
• Log P: 2.5201044
• 摩尔折射率: 94.3123 cm^3
• 极化性: 36.405865 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5