N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 681335
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-23(11-17-20-7-8-21-17)19(25)16-13-26-18(22-16)12-24-9-6-14-4-2-3-5-15(14)10-24/h2-5,7-8,13H,6,9-12H2,1H3,(H,20,21)
• InChIKey: ZYEBRXSWUDLHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20366608
• LogD (pH = 7.4): 1.0148178
• Log P: 1.0570743
• 摩尔折射率: 97.9535 cm^3
• 极化性: 36.926346 Å^3
• 极化表面积: 78.26 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: -0.29
• LOG S: -2.82
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5