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

• ChemBase编号: 447771
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(=O)[nH]c(nc1CCN(CC2)C/C=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N3O2/c1-14-20-18-10-13-22(12-9-17(18)19(23)21-14)11-3-4-15-5-7-16(24-2)8-6-15/h3-8H,9-13H2,1-2H3,(H,20,21,23)/b4-3+
• InChIKey: OVAVHZUMFHJFDW-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.278654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1901689
• LogD (pH = 7.4): 0.5769191
• Log P: 1.2666199
• 摩尔折射率: 97.3246 cm^3
• 极化性: 36.540054 Å^3
• 极化表面积: 53.93 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: 2.61
• LOG S: -3.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4