2-[(dimethylamino)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 616924
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H23N3OS/c1-21(2)11-17-20-16(12-23-17)18(22)19-10-13-7-8-14-5-3-4-6-15(14)9-13/h7-9,12H,3-6,10-11H2,1-2H3,(H,19,22)
• InChIKey: QCAGKEMDVMRTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2666445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.498451
• LogD (pH = 7.4): 3.2564495
• Log P: 3.283496
• 摩尔折射率: 94.834 cm^3
• 极化性: 35.913784 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.5
• LOG S: -4.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5