6-{methyl[2-(oxan-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 374530
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCC1CCOCC1)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)CCC1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-23(9-6-14-7-10-25-11-8-14)20-21-17-13-26-18-5-3-2-4-15(18)12-16(17)19(24)22-20/h2-5,14H,6-13H2,1H3,(H,21,22,24)
• InChIKey: UIESHACXMPOXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[2-(oxan-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{methyl[2-(oxan-4-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.98431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9759922
• LogD (pH = 7.4): 2.0217333
• Log P: 2.032516
• 摩尔折射率: 100.8071 cm^3
• 极化性: 38.1276 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4