7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 634231
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c12c(=O)n(c(nc1CCN(CC2)C/C=C/c1ccc(F)cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H22FN3O/c1-14-21-18-10-13-23(12-9-17(18)19(24)22(14)2)11-3-4-15-5-7-16(20)8-6-15/h3-8H,9-13H2,1-2H3/b4-3+
• InChIKey: XAKKSASTUPTBPB-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5559987
• LogD (pH = 7.4): 1.2174557
• Log P: 2.0375695
• 摩尔折射率: 95.9745 cm^3
• 极化性: 35.512985 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3