N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 464262
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: c1(C(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)nonc1C
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1nonc1C)CC1CCCO1
• InChI: InChI=1S/C22H29N3O6/c1-15-20(24-31-23-15)21(26)25(11-17-5-4-8-29-17)10-16-6-7-18(27-3)19(9-16)30-14-22(2)12-28-13-22/h6-7,9,17H,4-5,8,10-14H2,1-3H3
• InChIKey: MDROCQDWHJYBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4274889
• LogD (pH = 7.4): 1.4274889
• Log P: 1.4274889
• 摩尔折射率: 113.4952 cm^3
• 极化性: 43.124348 Å^3
• 极化表面积: 96.15 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: 8
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.58
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 8