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

• ChemBase编号: 664615
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H21N5O3/c1-13-21-22-18(27-13)10-23(2)19(25)16-12-26-17(20-16)11-24-8-7-14-5-3-4-6-15(14)9-24/h3-6,12H,7-11H2,1-2H3
• InChIKey: UBJZXXKXRBTTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35058102
• LogD (pH = 7.4): 0.26250052
• Log P: 0.28004882
• 摩尔折射率: 100.365 cm^3
• 极化性: 37.02827 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.06
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5