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

• ChemBase编号: 459492
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O3/c1-18-4-3-16-14(18)11-19(2)15(21)13-9-12(23-17-13)10-20-5-7-22-8-6-20/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: DDHHNXMFANISNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1519294
• LogD (pH = 7.4): -0.45291615
• Log P: -0.43262297
• 摩尔折射率: 85.2856 cm^3
• 极化性: 31.780922 Å^3
• 极化表面积: 76.63 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: -2.95
• LOG S: -0.32
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5