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

• ChemBase编号: 835580
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1nc(oc1COc1ccccc1)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-23(13-12-17-9-5-6-14-25-17)20(24)11-10-18-21-22-19(27-18)15-26-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: YYGNNCKOTLCBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1061082
• LogD (pH = 7.4): 1.1061083
• Log P: 1.1061083
• 摩尔折射率: 102.0571 cm^3
• 极化性: 39.004635 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -3.32
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9