N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 704827
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H24N2O2/c1-23-13-19(8-2-9-19)18(22)21(16-4-5-16)12-14-3-6-17-15(11-14)7-10-20-17/h3,6-7,10-11,16,20H,2,4-5,8-9,12-13H2,1H3
• InChIKey: CWSZRCPPEJKXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8485978
• LogD (pH = 7.4): 2.848598
• Log P: 2.848598
• 摩尔折射率: 90.1967 cm^3
• 极化性: 36.23898 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 1.9
• LOG S: -3.1
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6