N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 671414
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C20H24N4O3/c1-14-21-17-8-3-4-9-19(17)24(14)13-16-11-18(22-27-16)20(25)23(2)12-15-7-5-6-10-26-15/h3-4,8-9,11,15H,5-7,10,12-13H2,1-2H3
• InChIKey: JTIZOHCYZKKSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5129735
• LogD (pH = 7.4): 2.1410117
• Log P: 2.1622648
• 摩尔折射率: 101.5935 cm^3
• 极化性: 39.444378 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.81
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5