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

• ChemBase编号: 401466
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(OC(C)C)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OC(C)C)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C23H27N3O3/c1-5-28-20-10-16(7-8-19(20)29-14(2)3)17-11-22(27)24-12-18-23(17)26-13-15(4)6-9-21(26)25-18/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,24,27)
• InChIKey: IQVDYJWLDMUKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[3-ethoxy-4-(propan-2-yloxy)phenyl]-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(3-ethoxy-4-isopropoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-ethoxy-4-isopropoxyphenyl)-8-methyl-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: 13.787358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1501637
• LogD (pH = 7.4): 2.6685073
• Log P: 2.6824393
• 摩尔折射率: 113.078 cm^3
• 极化性: 43.040688 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.59
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5