6-(cyclopropylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 645342
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)CC1CC1
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H16N2O2/c19-16-12-8-11-3-1-2-4-14(11)20-9-13(12)17-15(18-16)7-10-5-6-10/h1-4,10H,5-9H2,(H,17,18,19)
• InChIKey: IYXLBGOGHLZVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.172043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9492211
• LogD (pH = 7.4): 1.9428623
• Log P: 1.9493054
• 摩尔折射率: 75.9418 cm^3
• 极化性: 28.925465 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.39
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2