(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 636037
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(sc2c1CCCC2)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCN(Cc1nc2c(s1)CCCC2)Cc1ccco1
• InChI: InChI=1S/C19H27N3O2S/c1-2-6-18-17(5-1)20-19(25-18)15-22(14-16-4-3-11-24-16)8-7-21-9-12-23-13-10-21/h3-4,11H,1-2,5-10,12-15H2
• InChIKey: BIBONVUSAKSGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: (2-furylmethyl)(2-morpholin-4-ylethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2892954
• LogD (pH = 7.4): 2.5742066
• Log P: 2.6900752
• 摩尔折射率: 100.2297 cm^3
• 极化性: 38.78891 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.58
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7