1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 838952
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC(=O)NCC1C)CC
• InChI: InChI=1S/C18H29N3O3/c1-5-15-14(12-20(6-2)7-3)10-16(24-15)18(23)21-9-8-17(22)19-11-13(21)4/h10,13H,5-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: DLSPVQNQMBTJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.790292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5497217
• LogD (pH = 7.4): 0.22441047
• Log P: 1.0853609
• 摩尔折射率: 94.987 cm^3
• 极化性: 35.91567 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.16
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6