6-({[1-(ethoxymethyl)cyclobutyl]methyl}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: 473620
• 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)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H25N3O3/c1-2-25-13-20(8-5-9-20)12-21-19-22-16-11-26-17-7-4-3-6-14(17)10-15(16)18(24)23-19/h3-4,6-7H,2,5,8-13H2,1H3,(H2,21,22,23,24)
• InChIKey: RBXBIFYXMOXWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(ethoxymethyl)cyclobutyl]methyl}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-({[1-(ethoxymethyl)cyclobutyl]methyl}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-({[1-(ethoxymethyl)cyclobutyl]methyl}amino)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.258557
• LogD (pH = 7.4): 2.2946308
• Log P: 2.3044484
• 摩尔折射率: 99.7565 cm^3
• 极化性: 38.1276 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.22
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6