3-(pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 578737
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c22-19(8-7-15-4-3-10-20-13-15)21-14-16-9-11-23-18-6-2-1-5-17(18)12-16/h1-6,10,13,16H,7-9,11-12,14H2,(H,21,22)
• InChIKey: ROWCNSTUZXOART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(pyridin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-pyridin-3-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.498475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3541837
• LogD (pH = 7.4): 2.4447732
• Log P: 2.4460955
• 摩尔折射率: 89.7004 cm^3
• 极化性: 34.910286 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: 2.35
• LOG S: -2.17
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5