N-cyclopropyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetamide

• ChemBase编号: 689216
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H21N3O2/c1-9-6-10(2)15-13(7-9)11(3)16(20-15)17(22)18-8-14(21)19-12-4-5-12/h6-7,12,20H,4-5,8H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: DXICHRSBFLLSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetamide
• IUPAC传统名: N-cyclopropyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• LogD (pH = 5.5): 1.9668707
• LogD (pH = 7.4): 1.9668707
• Log P: 1.9668708
• 摩尔折射率: 86.1354 cm^3
• 极化性: 33.34693 Å^3
• 极化表面积: 73.99 Å^2
• Acid pKa: 14.062572
• 质子受体: 2
• 质子供体: 3

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子供体: 3
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 73.99 Å^2
• 质子受体: 2