N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 706103
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-14-5-6-15(2)20-19(14)16(3)21(24-20)22(27)25(11-4-12-26)13-17-7-9-18(23)10-8-17/h5-10,24,26H,4,11-13H2,1-3H3
• InChIKey: VJCUUNJXSKJGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0672984
• LogD (pH = 7.4): 4.0672984
• Log P: 4.0672984
• 摩尔折射率: 107.0041 cm^3
• 极化性: 40.886665 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6