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

• ChemBase编号: 650937
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CCc1nnc(o1)Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H21N5O3/c1-14-4-3-5-15(10-14)12-20-23-22-19(28-20)8-9-21(27)26(2)13-16-6-7-17-18(11-16)25-29-24-17/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: SRRCHPVQYXEXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-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): 2.0883443
• LogD (pH = 7.4): 2.0883443
• Log P: 2.0883443
• 摩尔折射率: 108.8264 cm^3
• 极化性: 41.21131 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.06
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7