14-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 635892
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(OC(C)C)cc1)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C23H25N3O2/c1-4-7-17-12-16(9-10-20(17)28-15(2)3)18-13-22(27)24-14-19-23(18)26-11-6-5-8-21(26)25-19/h4-6,8-12,15,18H,1,7,13-14H2,2-3H3,(H,24,27)
• InChIKey: GKOCPMBCASZVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-allyl-4-isopropoxyphenyl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.899713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.712377
• LogD (pH = 7.4): 3.0612962
• Log P: 3.068452
• 摩尔折射率: 111.1123 cm^3
• 极化性: 42.201614 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5