N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 557048
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C24H27N3O4/c1-16-5-4-6-18(13-16)14-23-26-25-22(31-23)9-10-24(28)27(3)17(2)19-7-8-20-21(15-19)30-12-11-29-20/h4-8,13,15,17H,9-12,14H2,1-3H3
• InChIKey: VOKDIBQAEUGTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.668029
• LogD (pH = 7.4): 2.668029
• Log P: 2.668029
• 摩尔折射率: 118.1258 cm^3
• 极化性: 44.720524 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.75
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7