3-(4-methoxyphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 720216
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CC(c2ccc(cc2)OC)c2ccccc2)CC(N2CCOCC2)C1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-7-19(8-10-21)22(18-5-3-2-4-6-18)15-23(26)25-16-20(17-25)24-11-13-28-14-12-24/h2-10,20,22H,11-17H2,1H3
• InChIKey: CMRRTOCMZIFCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]-3-phenylpropan-1-one
• 别名: 4-{1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3017442
• LogD (pH = 7.4): 2.6409044
• Log P: 2.6475103
• 摩尔折射率: 109.4838 cm^3
• 极化性: 42.82351 Å^3
• 极化表面积: 42.01 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: 2.68
• LOG S: -4.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6