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

• ChemBase编号: 706212
• 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)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-14-10-21-19(22-14)13-24(2)20(26)18-9-17(27-23-18)12-25-8-7-15-5-3-4-6-16(15)11-25/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,21,22)
• InChIKey: OREFBKTXXBKSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.92
• 极化表面积: 78.26 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45147806
• LogD (pH = 7.4): 1.3490955
• Log P: 1.4579332
• 摩尔折射率: 103.8281 cm^3
• 极化性: 38.693687 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5