N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[2-(oxan-4-yl)ethyl]propanamide

• ChemBase编号: 430256
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-4-3-5-18(14-16)15-20-23-22-19(27-20)6-7-21(25)24(2)11-8-17-9-12-26-13-10-17/h3-5,14,17H,6-13,15H2,1-2H3
• InChIKey: SPVSMZPBAFGOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[2-(oxan-4-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[2-(oxan-4-yl)ethyl]propanamide
• 别名: N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8022501
• LogD (pH = 7.4): 1.8022503
• Log P: 1.8022503
• 摩尔折射率: 106.1085 cm^3
• 极化性: 39.991158 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -4.07
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8