4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 822533
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCN(C(=O)C)CCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCN(CC1)C(=O)C)c1nnc(o1)C
• InChI: InChI=1S/C18H23N5O4/c1-12-20-21-17(27-12)14-5-6-16(26-3)15(11-14)19-18(25)23-8-4-7-22(9-10-23)13(2)24/h5-6,11H,4,7-10H2,1-3H3,(H,19,25)
• InChIKey: HJIHUWJVWGYOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5696606
• LogD (pH = 7.4): -0.5696805
• Log P: -0.5696601
• 摩尔折射率: 111.5089 cm^3
• 极化性: 37.60793 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3