5-(2,4-difluorophenoxymethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 402000
• 分子式: C22H21F2N3O3
• 平均质量: 413.4172464
• 单一同位素质量: 413.15509799
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N3O3/c1-27-12-15-5-3-2-4-14(15)8-17(27)11-25-22(28)20-10-18(30-26-20)13-29-21-7-6-16(23)9-19(21)24/h2-7,9-10,17H,8,11-13H2,1H3,(H,25,28)
• InChIKey: QFRUHMBUTKHFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.161671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7131314
• LogD (pH = 7.4): 3.2013617
• Log P: 3.4129379
• 摩尔折射率: 108.1007 cm^3
• 极化性: 40.266064 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.09
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6