({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 782035
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(nccs1)C(N(Cc1cc(c(cc1)OCCN1CCCC1)OC)C)C
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C20H29N3O2S/c1-16(20-21-8-13-26-20)22(2)15-17-6-7-18(19(14-17)24-3)25-12-11-23-9-4-5-10-23/h6-8,13-14,16H,4-5,9-12,15H2,1-3H3
• InChIKey: HRGKRTWDDFYVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.182806
• LogD (pH = 7.4): 1.7393253
• Log P: 3.0489388
• 摩尔折射率: 106.7291 cm^3
• 极化性: 41.626434 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.35
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9