6-{[2-(1-hydroxycyclopentyl)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: 337747
• 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)NCCC1(O)CCCC1
• Canonical SMILES: O=c1[nH]c(NCCC2(O)CCCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O3/c23-17-14-11-13-5-1-2-6-16(13)25-12-15(14)21-18(22-17)20-10-9-19(24)7-3-4-8-19/h1-2,5-6,24H,3-4,7-12H2,(H2,20,21,22,23)
• InChIKey: IPSOQMUNLVUDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1-hydroxycyclopentyl)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-{[2-(1-hydroxycyclopentyl)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-{[2-(1-hydroxycyclopentyl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.021256
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5878259
• LogD (pH = 7.4): 1.6207213
• Log P: 1.6304666
• 摩尔折射率: 95.0014 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4