N-methyl-N-[(3-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 614876
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(C2=CCCN(C2)CCn2cccc2)cc(o1)CN(C(=O)C)C
• Canonical SMILES: CC(=O)N(Cc1onc(c1)C1=CCCN(C1)CCn1cccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-15(23)20(2)14-17-12-18(19-24-17)16-6-5-9-22(13-16)11-10-21-7-3-4-8-21/h3-4,6-8,12H,5,9-11,13-14H2,1-2H3
• InChIKey: KJZXZRRCZYTCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-N-[(3-{1-[2-(pyrrol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-N-[(3-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}isoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3446754
• LogD (pH = 7.4): 0.4294591
• Log P: 1.294389
• 摩尔折射率: 94.9756 cm^3
• 极化性: 35.626503 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.03
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6