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

• ChemBase编号: 348336
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)CN(Cc2c[nH]c3c2cccc3)CC(C1)OCc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N1CC(OCc2noc(n2)C)CN(CC1=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N5O3/c1-14(2)26-11-17(28-13-20-23-15(3)29-24-20)10-25(12-21(26)27)9-16-8-22-19-7-5-4-6-18(16)19/h4-8,14,17,22H,9-13H2,1-3H3
• InChIKey: MHSSKADBYMHALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-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-(1H-indol-3-ylmethyl)-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one
• 别名: 4-(1H-indol-3-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

• Acid pKa: 15.972922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28543097
• LogD (pH = 7.4): 1.7717493
• Log P: 1.9808809
• 摩尔折射率: 110.4796 cm^3
• 极化性: 43.10419 Å^3
• 极化表面积: 87.49 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: 1
• Log P: 2.83
• LOG S: -2.39
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 5