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

• ChemBase编号: 353015
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(ncc(s1)CN(CC1Oc2c(OC1)cccc2)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H23N3O3S/c1-20(11-14-13-23-16-4-2-3-5-17(16)24-14)12-15-10-19-18(25-15)21-6-8-22-9-7-21/h2-5,10,14H,6-9,11-13H2,1H3
• InChIKey: CJQIBXSGDZGOPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.68345165
• LogD (pH = 7.4): 2.3120215
• Log P: 2.6542888
• 摩尔折射率: 97.2862 cm^3
• 极化性: 37.544876 Å^3
• 极化表面积: 47.06 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.8
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5