methyl(1,2-oxazol-3-ylmethyl)[(4-{[1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 489852
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CC(COc4ccc(CN(Cc5nocc5)C)cc4)CCC1)c2)CCCC3
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C31H36N4O3/c1-34(20-25-14-16-38-33-25)18-22-8-11-26(12-9-22)37-21-23-5-4-15-35(19-23)31(36)24-10-13-30-28(17-24)27-6-2-3-7-29(27)32-30/h8-14,16-17,23,32H,2-7,15,18-21H2,1H3
• InChIKey: VVSMCOYCWBATGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl)[(4-{[1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl)[(4-{[1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: (3-isoxazolylmethyl)methyl(4-{[1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)amine

理论计算性质

JChem

• Acid pKa: 16.826662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6268587
• LogD (pH = 7.4): 4.7733836
• Log P: 4.852604
• 摩尔折射率: 150.3085 cm^3
• 极化性: 58.06277 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.13
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 8