3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 466381
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-15-5-4-8-20(24)22(15)11-9-19(23)21-14-16-10-12-25-18-7-3-2-6-17(18)13-16/h2-8,16H,9-14H2,1H3,(H,21,23)
• InChIKey: WZCUNICILVUEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(6-methyl-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: 15.690842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7658118
• LogD (pH = 7.4): 1.7658118
• Log P: 1.7658118
• 摩尔折射率: 99.4358 cm^3
• 极化性: 37.26125 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: 2.21
• LOG S: -3.57
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5