3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase编号: 824622
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1nc2c(n1CCC(=O)N(CCc1c(ncs1)C)C)cccc2
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N5OS/c1-12-15(23-11-17-12)7-9-20(2)16(22)8-10-21-14-6-4-3-5-13(14)18-19-21/h3-6,11H,7-10H2,1-2H3
• InChIKey: SPPQZAOARNMKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7157685
• LogD (pH = 7.4): 1.7160963
• Log P: 1.7161005
• 摩尔折射率: 100.7357 cm^3
• 极化性: 35.15363 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6