N-methyl-N-(4-methyl-1-phenylpentyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 684267
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N(C(CCC(C)C)c2ccccc2)C)nnsc1
• Canonical SMILES: CC(CCC(N(C(=O)c1csnn1)C)c1ccccc1)C
• InChI: InChI=1S/C16H21N3OS/c1-12(2)9-10-15(13-7-5-4-6-8-13)19(3)16(20)14-11-21-18-17-14/h4-8,11-12,15H,9-10H2,1-3H3
• InChIKey: RETKJPNJZLJPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4-methyl-1-phenylpentyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(4-methyl-1-phenylpentyl)-1,2,3-thiadiazole-4-carboxamide
• 别名: N-methyl-N-(4-methyl-1-phenylpentyl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.085553
• LogD (pH = 7.4): 4.085553
• Log P: 4.085553
• 摩尔折射率: 86.1618 cm^3
• 极化性: 32.589317 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.04
• LOG S: -4.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6