5-(dimethyl-1,2-oxazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 854718
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(onc1C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H20N2O4/c1-11-15(12(2)23-18-11)17(20)19-8-5-9-22-16-13(10-19)6-4-7-14(16)21-3/h4,6-7H,5,8-10H2,1-3H3
• InChIKey: PXESWBKJFDEJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,2-oxazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(dimethyl-1,2-oxazole-4-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2642713
• LogD (pH = 7.4): 1.2642804
• Log P: 1.2642806
• 摩尔折射率: 86.5484 cm^3
• 极化性: 32.14598 Å^3
• 极化表面积: 64.8 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: 0.98
• LOG S: -2.34
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2