3-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 546651
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H18N2O2/c1-12-6-8-16(9-7-12)10-11-17-13-4-2-3-5-14(13)19-15(17)18/h2-6H,7-11H2,1H3
• InChIKey: SWOPFGLQKJFISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-benzoxazol-2-one
• 别名: 3-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)ethyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24575841
• LogD (pH = 7.4): 1.5001389
• Log P: 2.1020503
• 摩尔折射率: 74.7858 cm^3
• 极化性: 28.592371 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.64
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 3