N-(cyclobutylmethyl)-3,4,7-trimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 785066
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H30N2O2/c1-14-9-10-15(2)20-19(14)16(3)21(23-20)22(25)24(12-17-6-4-7-17)13-18-8-5-11-26-18/h9-10,17-18,23H,4-8,11-13H2,1-3H3
• InChIKey: QERKSZUPBVLXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-3,4,7-trimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-3,4,7-trimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-(cyclobutylmethyl)-3,4,7-trimethyl-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.197459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4740005
• LogD (pH = 7.4): 4.4740005
• Log P: 4.4740005
• 摩尔折射率: 105.8151 cm^3
• 极化性: 41.326527 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5