4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 449201
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(N2Cc3c(OCC2)cccc3)c2c(ncn1)CNCC2
• Canonical SMILES: C1NCc2c(C1)c(ncn2)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H18N4O/c1-2-4-15-12(3-1)10-20(7-8-21-15)16-13-5-6-17-9-14(13)18-11-19-16/h1-4,11,17H,5-10H2
• InChIKey: AZZOCYFPVIFKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45334658
• LogD (pH = 7.4): 1.2617655
• Log P: 1.827223
• 摩尔折射率: 82.6066 cm^3
• 极化性: 30.976994 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -0.87
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1