4-chloro-2-[(1E)-2-methyl-3-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}prop-1-en-1-yl]phenol

• ChemBase编号: 444625
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1c(noc1C)CN(C/C(=C/c1c(ccc(c1)Cl)O)/C)C
• Canonical SMILES: CN(Cc1noc(n1)C)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C15H18ClN3O2/c1-10(6-12-7-13(16)4-5-14(12)20)8-19(3)9-15-17-11(2)21-18-15/h4-7,20H,8-9H2,1-3H3/b10-6+
• InChIKey: QAQVHYHASORMAA-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(1E)-2-methyl-3-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}prop-1-en-1-yl]phenol
• IUPAC传统名: 4-chloro-2-[(1E)-2-methyl-3-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}prop-1-en-1-yl]phenol
• 别名: 4-chloro-2-((1E)-2-methyl-3-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}prop-1-en-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.79441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8550663
• LogD (pH = 7.4): 3.3278136
• Log P: 3.3567092
• 摩尔折射率: 85.1671 cm^3
• 极化性: 31.683292 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.23
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5