methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 681340
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: c1(C(=O)N2CC(COc3ccc(CN(Cc4nocc4)C)cc3)CCC2)sc(cc1)C
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H29N3O3S/c1-18-5-10-23(31-18)24(28)27-12-3-4-20(15-27)17-29-22-8-6-19(7-9-22)14-26(2)16-21-11-13-30-25-21/h5-11,13,20H,3-4,12,14-17H2,1-2H3
• InChIKey: RMJKILMWERTXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl)methyl[4-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8704913
• LogD (pH = 7.4): 4.017016
• Log P: 4.096236
• 摩尔折射率: 123.6545 cm^3
• 极化性: 46.81313 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.87
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8