6-methyl-14-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 400017
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n12c3c(nc1c(ccc2)C)CNC(=O)CC3c1nc(no1)c1ccccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1onc(n1)c1ccccc1)n1c(n2)c(C)ccc1
• InChI: InChI=1S/C20H17N5O2/c1-12-6-5-9-25-17-14(10-16(26)21-11-15(17)22-19(12)25)20-23-18(24-27-20)13-7-3-2-4-8-13/h2-9,14H,10-11H2,1H3,(H,21,26)
• InChIKey: GWTDGRIHHAKQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-14-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 6-methyl-14-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 10-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.709735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0637398
• LogD (pH = 7.4): 2.538487
• Log P: 2.55012
• 摩尔折射率: 111.6371 cm^3
• 极化性: 37.873722 Å^3
• 极化表面积: 85.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 85.32 Å^2