7-[4-(4-chlorophenyl)butanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 541328
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)CCCc1ccc(Cl)cc1)CC2
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C18H20ClN3O2/c19-14-6-4-13(5-7-14)2-1-3-17(23)22-10-8-15-16(9-11-22)20-12-21-18(15)24/h4-7,12H,1-3,8-11H2,(H,20,21,24)
• InChIKey: QYPDIJQNBXQRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-chlorophenyl)butanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[4-(4-chlorophenyl)butanoyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[4-(4-chlorophenyl)butanoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.374113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8424313
• LogD (pH = 7.4): 1.8384596
• Log P: 1.8425201
• 摩尔折射率: 94.4396 cm^3
• 极化性: 35.75456 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.87
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4