N-methyl-3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]butanamide

• ChemBase编号: 395735
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(sc2c1CCCC2)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1nc2c(s1)CCCC2)C)C
• InChI: InChI=1S/C14H23N3OS/c1-10(8-13(18)15-2)17(3)9-14-16-11-6-4-5-7-12(11)19-14/h10H,4-9H2,1-3H3,(H,15,18)
• InChIKey: LYSWTOIKNDWKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]butanamide
• 别名: N-methyl-3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 15.547631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57473356
• LogD (pH = 7.4): 1.1438076
• Log P: 1.6535159
• 摩尔折射率: 78.0543 cm^3
• 极化性: 30.2101 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: 1.65
• LOG S: -2.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5