5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 407436
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-12-9-19-15(11-18-12)17(21)20-10-13-6-7-22-16-5-3-2-4-14(16)8-13/h2-5,9,11,13H,6-8,10H2,1H3,(H,20,21)
• InChIKey: CHGMSMOTZFQYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.871028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.320908
• LogD (pH = 7.4): 1.3209094
• Log P: 1.3209095
• 摩尔折射率: 83.1106 cm^3
• 极化性: 31.892424 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: 2.63
• LOG S: -3.62
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3