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

• ChemBase编号: 847482
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(=O)cccc1)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1ccccc1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c22-18(8-11-21-10-4-3-7-19(21)23)20-14-15-9-12-24-17-6-2-1-5-16(17)13-15/h1-7,10,15H,8-9,11-14H2,(H,20,22)
• InChIKey: JTQJGCFGIFVLPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.643983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5637391
• LogD (pH = 7.4): 1.5637392
• Log P: 1.5637392
• 摩尔折射率: 93.6167 cm^3
• 极化性: 35.42078 Å^3
• 极化表面积: 58.64 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: 1.62
• LOG S: -2.96
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5