(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 565942
• 分子式: C14H16N2OS
• 平均质量: 260.35464
• 单一同位素质量: 260.09833414
• SMILES: O1c2c(CC1CN(Cc1ncsc1)C)cccc2
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1cscn1
• InChI: InChI=1S/C14H16N2OS/c1-16(7-12-9-18-10-15-12)8-13-6-11-4-2-3-5-14(11)17-13/h2-5,9-10,13H,6-8H2,1H3
• InChIKey: GUMGVGPSUXDIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl)methyl(1,3-thiazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0963923
• LogD (pH = 7.4): 2.3047178
• Log P: 2.3986125
• 摩尔折射率: 72.8189 cm^3
• 极化性: 28.29522 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.78
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4