2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 439044
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)C(c1c(F)cccc1)N(C)C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1F)N(C)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24FN3OS/c1-22(2)18(13-8-4-5-9-14(13)20)19(24)23(3)12-17-21-15-10-6-7-11-16(15)25-17/h4-5,8-9,18H,6-7,10-12H2,1-3H3
• InChIKey: HDAAJZYTYDZLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4300427
• LogD (pH = 7.4): 3.268747
• Log P: 3.3027356
• 摩尔折射率: 98.4071 cm^3
• 极化性: 37.62367 Å^3
• 极化表面积: 36.44 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: 4.45
• LOG S: -5.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5