1-benzyl-6-(cyclopropylmethoxy)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 325131
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2ccccc2)nonc1C
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCC1CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H24N4O4/c1-14-19(22-28-21-14)20(26)24-11-17(27-13-16-7-8-16)10-23(18(25)12-24)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3
• InChIKey: FDPOJLSYEROWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(cyclopropylmethoxy)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(cyclopropylmethoxy)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(cyclopropylmethoxy)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386448
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84201384
• LogD (pH = 7.4): 0.84201384
• Log P: 0.84201384
• 摩尔折射率: 102.5194 cm^3
• 极化性: 38.57728 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.21
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6