4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 502539
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)CN(CC(C1)OCc1nc(on1)C)Cc1cc2c(OCC2)cc1)C(C)C
• Canonical SMILES: CC(N1CC(OCc2noc(n2)C)CN(CC1=O)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H28N4O4/c1-14(2)25-11-18(28-13-20-22-15(3)29-23-20)10-24(12-21(25)26)9-16-4-5-19-17(8-16)6-7-27-19/h4-5,8,14,18H,6-7,9-13H2,1-3H3
• InChIKey: VENYWLMOEBYGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6125321
• LogD (pH = 7.4): 1.6402538
• Log P: 1.6974852
• 摩尔折射率: 109.1659 cm^3
• 极化性: 41.49591 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -0.8
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5