(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 613230
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(s1)CN(CC1Oc2c(C1)cccc2)C)N1CCCC1
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H23N3OS/c1-20(12-15-10-14-6-2-3-7-17(14)22-15)13-16-11-19-18(23-16)21-8-4-5-9-21/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3
• InChIKey: FJEKLCHZPHIXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl)methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.2458092
• LogD (pH = 7.4): 3.0010657
• Log P: 3.6476712
• 摩尔折射率: 94.5681 cm^3
• 极化性: 36.067455 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4