4-methyl-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}benzamide

• ChemBase编号: 553085
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1ccc(cc1)C)NCCCOc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H28N2O3/c1-18-3-7-20(8-4-18)22(25)23-11-2-14-27-21-9-5-19(6-10-21)17-24-12-15-26-16-13-24/h3-10H,2,11-17H2,1H3,(H,23,25)
• InChIKey: PZOXLTFBNLRSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}benzamide
• IUPAC传统名: 4-methyl-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}benzamide
• 别名: 4-methyl-N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.242792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7523677
• LogD (pH = 7.4): 2.9069107
• Log P: 2.9878893
• 摩尔折射率: 108.1091 cm^3
• 极化性: 41.414303 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8