1-(4-{6-methyl-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: 556053
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCCN(CC1)C(=O)C)cccc3
• InChI: InChI=1S/C20H24N4O2/c1-14-21-18-13-26-19-7-4-3-6-16(19)12-17(18)20(22-14)24-9-5-8-23(10-11-24)15(2)25/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: QZGMBMWPPYPKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-methyl-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: 1-(4-{6-methyl-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-acetyl-1,4-diazepan-1-yl)-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3354752
• LogD (pH = 7.4): 2.3939843
• Log P: 2.3947837
• 摩尔折射率: 101.5083 cm^3
• 极化性: 37.955315 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1