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

• ChemBase编号: 586649
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C20H23N5O2/c1-23-10-8-21-18(23)12-24(2)20(26)17-14-27-19(22-17)13-25-9-7-15-5-3-4-6-16(15)11-25/h3-6,8,10,14H,7,9,11-13H2,1-2H3
• InChIKey: ARUWUJARLUWQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)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-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10152625
• LogD (pH = 7.4): 1.2455304
• Log P: 1.2807504
• 摩尔折射率: 102.8502 cm^3
• 极化性: 38.684288 Å^3
• 极化表面积: 67.4 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: -0.05
• LOG S: -3.13
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5