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

• ChemBase编号: 357484
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCCc1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C19H22N2O2/c22-19(21-12-5-8-17-7-3-4-11-20-17)16-10-13-23-18-9-2-1-6-15(18)14-16/h1-4,6-7,9,11,16H,5,8,10,12-14H2,(H,21,22)
• InChIKey: HNFNRIWMBAUSHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4506462
• LogD (pH = 7.4): 2.4973924
• Log P: 2.498025
• 摩尔折射率: 89.3795 cm^3
• 极化性: 34.91076 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.26
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5