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

• ChemBase编号: 840171
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)NCc1ccncc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-11-22-8-6-17(15)12-23-21(26)20-10-19(27-24-20)14-25-9-7-16-4-2-3-5-18(16)13-25/h2-6,8,10-11H,7,9,12-14H2,1H3,(H,23,26)
• InChIKey: OOBXIHRCDFCCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.169914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8862342
• LogD (pH = 7.4): 2.3487794
• Log P: 2.4439394
• 摩尔折射率: 104.9424 cm^3
• 极化性: 39.12618 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.45
• LOG S: -3.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5