14-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 747414
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n12c(nc3c1C(c1cc4c(cc1OC)CCC4)CC(=O)NC3)c(ccc2)C
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)NCc2c1n1cccc(c1n2)C
• InChI: InChI=1S/C22H23N3O2/c1-13-5-4-8-25-21-17(11-20(26)23-12-18(21)24-22(13)25)16-9-14-6-3-7-15(14)10-19(16)27-2/h4-5,8-10,17H,3,6-7,11-12H2,1-2H3,(H,23,26)
• InChIKey: SAZGNGAQUUAADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-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-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-10-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: 14.105862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2157245
• LogD (pH = 7.4): 2.7050781
• Log P: 2.717605
• 摩尔折射率: 105.58 cm^3
• 极化性: 39.63711 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2