1-{3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}ethan-1-one

• ChemBase编号: 661305
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c1(c(cc(CN2CCCC2)cc1)OC)Oc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1cc(ccc1Oc1cccc(c1)C(=O)C)CN1CCCC1
• InChI: InChI=1S/C20H23NO3/c1-15(22)17-6-5-7-18(13-17)24-19-9-8-16(12-20(19)23-2)14-21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3
• InChIKey: BEBBJRDPSHGNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}ethanone
• 别名: 1-{3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.928195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35919344
• LogD (pH = 7.4): 2.1132147
• Log P: 3.2207036
• 摩尔折射率: 95.2485 cm^3
• 极化性: 36.914314 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.78
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6