(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 482269
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(s1)CN(CC1Oc2c(OC1)cccc2)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-20(11-14-13-22-16-6-2-3-7-17(16)23-14)12-15-10-19-18(24-15)21-8-4-5-9-21/h2-3,6-7,10,14H,4-5,8-9,11-13H2,1H3
• InChIKey: RMVCAROMTPTOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3018217
• LogD (pH = 7.4): 2.9329426
• Log P: 3.2785866
• 摩尔折射率: 95.7527 cm^3
• 极化性: 36.832397 Å^3
• 极化表面积: 37.83 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.52
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5