N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 490900
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(nonc1C)CN(Cc1cc(OC(CNC(=O)c2cc3c4c([nH]c3cc2)CCCC4)C)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C28H33N5O3/c1-18(35-22-8-6-7-20(13-22)16-33(3)17-27-19(2)31-36-32-27)15-29-28(34)21-11-12-26-24(14-21)23-9-4-5-10-25(23)30-26/h6-8,11-14,18,30H,4-5,9-10,15-17H2,1-3H3,(H,29,34)
• InChIKey: WEVGYPSFNMDCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 2
• Log P: 4.37
• LOG S: -6.04
• 极化表面积: 96.28 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.944428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9113526
• LogD (pH = 7.4): 3.846398
• Log P: 3.890854
• 摩尔折射率: 141.1995 cm^3
• 极化性: 54.151836 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 9