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

• ChemBase编号: 408268
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H24N6O3/c1-29-13-18-5-3-2-4-17(18)10-20(29)12-26-24(31)23-11-22(33-28-23)14-32-21-8-6-19(7-9-21)30-16-25-15-27-30/h2-9,11,15-16,20H,10,12-14H2,1H3,(H,26,31)
• InChIKey: SFZXGCMVZUZBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82692784
• LogD (pH = 7.4): 2.315255
• Log P: 2.526833
• 摩尔折射率: 125.2037 cm^3
• 极化性: 47.054276 Å^3
• 极化表面积: 98.31 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: 8
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.73
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7