N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 719663
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C(=O)(N(Cc1onc(c1)C)C)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cccc(c1)NCc1ccc(s1)C)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-9-17(24-21-13)12-22(3)19(23)15-5-4-6-16(10-15)20-11-18-8-7-14(2)25-18/h4-10,20H,11-12H2,1-3H3
• InChIKey: WLIYHCIDAOMVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 19.247002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1667786
• LogD (pH = 7.4): 3.167611
• Log P: 3.1676214
• 摩尔折射率: 102.206 cm^3
• 极化性: 37.180107 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6