4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 323614
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: N1(C(=O)CN(CC(C1)OCc1nc(on1)C)C/C=C/c1cc(c(cc1)O)OC)C(C)C
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3noc(n3)C)CN(C(=O)C2)C(C)C)ccc1O
• InChI: InChI=1S/C22H30N4O5/c1-15(2)26-12-18(30-14-21-23-16(3)31-24-21)11-25(13-22(26)28)9-5-6-17-7-8-19(27)20(10-17)29-4/h5-8,10,15,18,27H,9,11-14H2,1-4H3/b6-5+
• InChIKey: NJJMAOHEUSSPIY-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one
• 别名: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-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: 9.99215
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2776735
• LogD (pH = 7.4): 2.0631344
• Log P: 2.0935872
• 摩尔折射率: 118.1558 cm^3
• 极化性: 44.588783 Å^3
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.54
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 6