4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 700455
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)Cc1cc2c(OCC2)cc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C24H33N3O4/c1-16(2)10-27-13-21(30-15-22-17(3)25-31-18(22)4)12-26(14-24(27)28)11-19-5-6-23-20(9-19)7-8-29-23/h5-6,9,16,21H,7-8,10-15H2,1-4H3
• InChIKey: RQXUCGTUNVKBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4681075
• LogD (pH = 7.4): 2.3791635
• Log P: 2.4207726
• 摩尔折射率: 120.3584 cm^3
• 极化性: 45.94231 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.61
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6