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

• ChemBase编号: 733679
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-12-23-9-7-18(16)13-25(2)22(27)21-11-20(28-24-21)15-26-10-8-17-5-3-4-6-19(17)14-26/h3-7,9,11-12H,8,10,13-15H2,1-2H3
• InChIKey: ORTQQDRQGSBYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1108071
• LogD (pH = 7.4): 2.572616
• Log P: 2.6676157
• 摩尔折射率: 109.8391 cm^3
• 极化性: 40.966644 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5