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

• ChemBase编号: 844914
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-25-10-8-21-19(25)12-22-20(26)18-11-17(27-23-18)14-24-9-7-15-5-3-4-6-16(15)13-24/h3-6,8,10-11H,2,7,9,12-14H2,1H3,(H,22,26)
• InChIKey: UNFNPAMXWOLJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.135004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13591257
• LogD (pH = 7.4): 1.576708
• Log P: 1.683371
• 摩尔折射率: 103.9852 cm^3
• 极化性: 38.688717 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5