6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 538932
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(C(=O)NCC2Cc3c(OCC2)cccc3)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-23-13-16-6-4-7-17(21-16)19(22)20-12-14-9-10-24-18-8-3-2-5-15(18)11-14/h2-8,14H,9-13H2,1H3,(H,20,22)
• InChIKey: OLAQNWVRGCEJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.469886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3644595
• LogD (pH = 7.4): 2.3644602
• Log P: 2.3644605
• 摩尔折射率: 91.7209 cm^3
• 极化性: 35.38758 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5