N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 541183
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: n1c(csc1C)CN(C(=O)c1ccc(NCc2c(ccs2)C)cc1)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccc(cc1)NCc1sccc1C)C
• InChI: InChI=1S/C19H21N3OS2/c1-13-8-9-24-18(13)10-20-16-6-4-15(5-7-16)19(23)22(3)11-17-12-25-14(2)21-17/h4-9,12,20H,10-11H2,1-3H3
• InChIKey: COUQETRLPSCGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 18.825363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4811838
• LogD (pH = 7.4): 3.482577
• Log P: 3.4825947
• 摩尔折射率: 105.4068 cm^3
• 极化性: 38.962044 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6