6-[(oxan-4-ylmethyl)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: 566434
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1CCOCC1
• Canonical SMILES: O=c1[nH]c(NCC2CCOCC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O3/c22-17-14-9-13-3-1-2-4-16(13)24-11-15(14)20-18(21-17)19-10-12-5-7-23-8-6-12/h1-4,12H,5-11H2,(H2,19,20,21,22)
• InChIKey: WXKOKPUDKPAIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(oxan-4-ylmethyl)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-[(oxan-4-ylmethyl)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-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3553091
• LogD (pH = 7.4): 1.394075
• Log P: 1.4039251
• 摩尔折射率: 90.8344 cm^3
• 极化性: 34.45201 Å^3
• 极化表面积: 71.95 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: 2
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3