7-[(3E)-hex-3-enoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 523789
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C/C=C/CC)CC2)C)C
• Canonical SMILES: CC/C=C/CC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H23N3O2/c1-4-5-6-7-15(20)19-10-8-13-14(9-11-19)17-12(2)18(3)16(13)21/h5-6H,4,7-11H2,1-3H3/b6-5+
• InChIKey: JXOWEHPRWFRZLX-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3E)-hex-3-enoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(3E)-hex-3-enoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(3E)-hex-3-enoyl]-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): 0.459677
• LogD (pH = 7.4): 0.45969304
• Log P: 0.45969325
• 摩尔折射率: 84.6446 cm^3
• 极化性: 31.406668 Å^3
• 极化表面积: 52.98 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: 0.17
• LOG S: -2.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3