14-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 491012
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C21H21N3O4/c1-12-3-4-24-19(7-12)23-15-11-22-20(25)9-14(21(15)24)13-8-17-18(10-16(13)26-2)28-6-5-27-17/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,22,25)
• InChIKey: CNVSXEUGTGRQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-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-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-9-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: 13.670063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8515713
• LogD (pH = 7.4): 1.2154187
• Log P: 1.2230521
• 摩尔折射率: 103.6562 cm^3
• 极化性: 39.329903 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 2