N,4-dimethyl-N-{2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide

• ChemBase编号: 383173
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(onc(c1)C)CN(Cc1ccc(cc1)OCCN(C(=O)c1ccc(cc1)C)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(cc1)OCCN(C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H29N3O3/c1-18-5-9-21(10-6-18)24(28)27(4)13-14-29-22-11-7-20(8-12-22)16-26(3)17-23-15-19(2)25-30-23/h5-12,15H,13-14,16-17H2,1-4H3
• InChIKey: LCRPEMKOPZAZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide
• IUPAC传统名: N,4-dimethyl-N-{2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]ethyl}benzamide
• 别名: N,4-dimethyl-N-{2-[4-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]ethyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5823623
• LogD (pH = 7.4): 3.1918983
• Log P: 3.510496
• 摩尔折射率: 119.5895 cm^3
• 极化性: 45.101456 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9