7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 480966
• 分子式: C14H18ClN3O4
• 平均质量: 327.76342
• 单一同位素质量: 327.09858375
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1cc(no1)Cl)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H18ClN3O4/c1-17-8-14(21-13(17)20)5-2-6-18(9-14)12(19)4-3-10-7-11(15)16-22-10/h7H,2-6,8-9H2,1H3
• InChIKey: MSNFCKDKNWKJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-(3-chloro-5-isoxazolyl)propanoyl]-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): 0.7314713
• LogD (pH = 7.4): 0.7314715
• Log P: 0.7314715
• 摩尔折射率: 79.9675 cm^3
• 极化性: 30.373716 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.01
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3