4-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine

• ChemBase编号: 579618
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCC2)OC)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCSCC1
• InChI: InChI=1S/C18H28N2O2S/c1-21-18-14-16(15-20-9-12-23-13-10-20)4-5-17(18)22-11-8-19-6-2-3-7-19/h4-5,14H,2-3,6-13,15H2,1H3
• InChIKey: WMSHCGXYSDXTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• IUPAC传统名: 4-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• 别名: 4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4703784
• LogD (pH = 7.4): 0.85813314
• Log P: 2.3849008
• 摩尔折射率: 98.4473 cm^3
• 极化性: 38.437782 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.66
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7