1-{[3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]methyl}pyrrolidine

• ChemBase编号: 412080
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: c12cc(Oc3c(cc(CN4CCCC4)cc3)Cl)ccc1OCCO2
• Canonical SMILES: Clc1cc(ccc1Oc1ccc2c(c1)OCCO2)CN1CCCC1
• InChI: InChI=1S/C19H20ClNO3/c20-16-11-14(13-21-7-1-2-8-21)3-5-17(16)24-15-4-6-18-19(12-15)23-10-9-22-18/h3-6,11-12H,1-2,7-10,13H2
• InChIKey: MXZZJEKVHKCELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]methyl}pyrrolidine
• 别名: 1-[3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)benzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5383968
• LogD (pH = 7.4): 3.2933137
• Log P: 3.9379044
• 摩尔折射率: 94.1447 cm^3
• 极化性: 36.8506 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4