{2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

• ChemBase编号: 853680
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: c1(c(cc(cc1OC)Oc1c(CO)cccc1)Cl)CN1CCCC1
• Canonical SMILES: COc1cc(cc(c1CN1CCCC1)Cl)Oc1ccccc1CO
• InChI: InChI=1S/C19H22ClNO3/c1-23-19-11-15(24-18-7-3-2-6-14(18)13-22)10-17(20)16(19)12-21-8-4-5-9-21/h2-3,6-7,10-11,22H,4-5,8-9,12-13H2,1H3
• InChIKey: VXJVFQMVTJFHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• IUPAC传统名: {2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• 别名: {2-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.665649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5941011
• LogD (pH = 7.4): 3.1931353
• Log P: 3.4997509
• 摩尔折射率: 96.4664 cm^3
• 极化性: 37.503204 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.16
• LOG S: -3.43
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6