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

• ChemBase编号: 605318
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1sccc1C
• InChI: InChI=1S/C16H21N3O3S/c1-12-3-8-23-15(12)11-18(2)16(20)14-9-13(22-17-14)10-19-4-6-21-7-5-19/h3,8-9H,4-7,10-11H2,1-2H3
• InChIKey: AGNFTXPLJYYBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6447027
• LogD (pH = 7.4): 1.812684
• Log P: 1.8153073
• 摩尔折射率: 90.0382 cm^3
• 极化性: 33.601902 Å^3
• 极化表面积: 58.81 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: -0.83
• LOG S: -2.25
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5