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

• ChemBase编号: 511215
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(NCc1ncc(nc1)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H19N3O2/c1-12-9-19-15(10-18-12)11-20-17(21)14-6-7-22-16-5-3-2-4-13(16)8-14/h2-5,9-10,14H,6-8,11H2,1H3,(H,20,21)
• InChIKey: WSMLBWIEBNWRBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8860335
• LogD (pH = 7.4): 0.8860483
• Log P: 0.8860487
• 摩尔折射率: 82.3597 cm^3
• 极化性: 32.09664 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: 1.08
• LOG S: -2.29
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3