{1-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]cyclobutyl}methanol

• ChemBase编号: 599968
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c1-13-21-16-10-24-17-6-3-2-5-14(17)9-15(16)18(22-13)20-11-19(12-23)7-4-8-19/h2-3,5-6,23H,4,7-12H2,1H3,(H,20,21,22)
• InChIKey: XZXMZECVSAVCLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.805901
• LogD (pH = 7.4): 2.881674
• Log P: 2.8827314
• 摩尔折射率: 94.8026 cm^3
• 极化性: 35.52092 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 2.68
• LOG S: -4.97
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4