N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 533973
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-6-8-20-18(12-14)21-9-10-22-19(23)16-7-11-24-17-5-3-2-4-15(17)13-16/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,20,21)(H,22,23)
• InChIKey: DASKUKLKMGJMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.479524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1919194
• LogD (pH = 7.4): 2.2547753
• Log P: 2.5487838
• 摩尔折射率: 95.4722 cm^3
• 极化性: 35.971657 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5