10-methoxy-5-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 768714
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c(oc(c1CN1Cc2c(OCCC1)c(OC)ccc2)C)c1oc(cc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O4/c1-14-8-9-19(26-14)21-22-17(15(2)27-21)13-23-10-5-11-25-20-16(12-23)6-4-7-18(20)24-3/h4,6-9H,5,10-13H2,1-3H3
• InChIKey: DLCXGLFMNATGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-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): 1.3269442
• LogD (pH = 7.4): 2.6055558
• Log P: 2.7197108
• 摩尔折射率: 113.0152 cm^3
• 极化性: 39.783604 Å^3
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.2
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 3