7-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 783088
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O4/c1-11-14(15(20-26-11)12-5-3-4-6-13(12)19)16(23)22-8-7-18(10-22)9-21(2)17(24)25-18/h3-6H,7-10H2,1-2H3
• InChIKey: ISOGHLPWROTHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0377405
• LogD (pH = 7.4): 2.037741
• Log P: 2.037741
• 摩尔折射率: 95.4916 cm^3
• 极化性: 37.151043 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.05
• LOG S: -3.29
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2