6-{[(1-hydroxycyclohexyl)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: 432520
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1(O)CCCCC1
• Canonical SMILES: O=c1[nH]c(NCC2(O)CCCCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O3/c23-17-14-10-13-6-2-3-7-16(13)25-11-15(14)21-18(22-17)20-12-19(24)8-4-1-5-9-19/h2-3,6-7,24H,1,4-5,8-12H2,(H2,20,21,22,23)
• InChIKey: FVQUUZOZBWVGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.01641
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.987382
• LogD (pH = 7.4): 2.005469
• Log P: 2.0150754
• 摩尔折射率: 94.737 cm^3
• 极化性: 36.217987 Å^3
• 极化表面积: 82.95 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: 4
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.78
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3