N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 557141
• 分子式: C16H17N3OS2
• 平均质量: 331.45568
• 单一同位素质量: 331.08130418
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C16H17N3OS2/c1-11-13(21-10-17-11)7-8-16(20)19(2)9-15-18-12-5-3-4-6-14(12)22-15/h3-6,10H,7-9H2,1-2H3
• InChIKey: YVJNRMJRIOJXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5560563
• LogD (pH = 7.4): 2.5564353
• Log P: 2.55644
• 摩尔折射率: 88.3305 cm^3
• 极化性: 35.16506 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5