5-(1H-imidazol-1-ylmethyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)furan-2-carboxamide

• ChemBase编号: 520704
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1oc(cc1)Cn1cncc1)CCCC2
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H22N4O2/c27-22(21-8-6-16(28-21)13-26-10-9-23-14-26)24-12-15-5-7-20-18(11-15)17-3-1-2-4-19(17)25-20/h5-11,14,25H,1-4,12-13H2,(H,24,27)
• InChIKey: ZYXMBUVUKAYTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.210757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.370896
• LogD (pH = 7.4): 2.835481
• Log P: 2.897072
• 摩尔折射率: 107.9784 cm^3
• 极化性: 41.312416 Å^3
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5