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

• ChemBase编号: 865433
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCC2)OC)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H28N2O3/c1-21-18-14-16(15-20-8-11-22-12-9-20)4-5-17(18)23-13-10-19-6-2-3-7-19/h4-5,14H,2-3,6-13,15H2,1H3
• InChIKey: WCDHNUJMTMMMMF-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)morpholine
• IUPAC传统名: 4-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: 4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9132396
• LogD (pH = 7.4): 0.559604
• Log P: 1.8052416
• 摩尔折射率: 92.1617 cm^3
• 极化性: 36.06333 Å^3
• 极化表面积: 34.17 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: 1.36
• LOG S: -1.69
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7