3-(1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-yl)propanamide

• ChemBase编号: 766880
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(N3CC(CCC(=O)N)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O2/c21-19(25)8-7-14-4-3-9-24(11-14)20-16-10-15-5-1-2-6-18(15)26-12-17(16)22-13-23-20/h1-2,5-6,13-14H,3-4,7-12H2,(H2,21,25)
• InChIKey: ZNESZMUPAAEYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.75348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4899864
• LogD (pH = 7.4): 2.49627
• Log P: 2.4963508
• 摩尔折射率: 101.0004 cm^3
• 极化性: 38.031403 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 1.51
• LOG S: -4.17
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4