N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 539623
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(NCc1nc(cc(n1)C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-9-13(2)21-17(20-12)11-19-18(22)15-7-8-23-16-6-4-3-5-14(16)10-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: FDUFJVARUJQVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.022744
• LogD (pH = 7.4): 2.0230415
• Log P: 2.0230463
• 摩尔折射率: 87.9622 cm^3
• 极化性: 33.862206 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3