4-(1-{[4-(butan-2-yloxy)-3-chloro-5-methoxyphenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 496467
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: c1(c(cc(cc1OC)CN1CC(N2CCOCC2)C1)Cl)OC(CC)C
• Canonical SMILES: CCC(Oc1c(Cl)cc(cc1OC)CN1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C19H29ClN2O3/c1-4-14(2)25-19-17(20)9-15(10-18(19)23-3)11-21-12-16(13-21)22-5-7-24-8-6-22/h9-10,14,16H,4-8,11-13H2,1-3H3
• InChIKey: VGTDIJLKORXIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(butan-2-yloxy)-3-chloro-5-methoxyphenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[3-chloro-5-methoxy-4-(sec-butoxy)phenyl]methyl}azetidin-3-yl)morpholine
• 别名: 4-[1-(4-sec-butoxy-3-chloro-5-methoxybenzyl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0134068
• LogD (pH = 7.4): 3.1171548
• Log P: 3.1876364
• 摩尔折射率: 100.8181 cm^3
• 极化性: 39.799618 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: 2.12
• LOG S: -2.69
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7