2-methoxy-1-(4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 753963
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(N3CCN(C(=O)COC)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O3/c1-26-13-19(25)23-7-4-8-24(10-9-23)20-16-11-15-5-2-3-6-18(15)27-12-17(16)21-14-22-20/h2-3,5-6,14H,4,7-13H2,1H3
• InChIKey: WHRAGDMVODHOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4726835
• LogD (pH = 7.4): 1.4788319
• Log P: 1.4789109
• 摩尔折射率: 103.3373 cm^3
• 极化性: 38.739132 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.97
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3