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

• ChemBase编号: 750599
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCC(Oc1cc(CN(Cc3cocc3)C)ccc1)C)CCCC2
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C29H33N3O3/c1-20(35-24-7-5-6-21(14-24)17-32(2)18-22-12-13-34-19-22)16-30-29(33)23-10-11-28-26(15-23)25-8-3-4-9-27(25)31-28/h5-7,10-15,19-20,31H,3-4,8-9,16-18H2,1-2H3,(H,30,33)
• InChIKey: ZXCZWJQAPOJWDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.944428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9410574
• LogD (pH = 7.4): 4.674489
• Log P: 5.229412
• 摩尔折射率: 139.273 cm^3
• 极化性: 54.15882 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.3
• LOG S: -5.99
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 9