N-ethyl-N-(1-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 488316
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: c1(C(=O)N(C(CO)C)CC)cc2c(cc1OC)CCC2
• Canonical SMILES: OCC(N(C(=O)c1cc2CCCc2cc1OC)CC)C
• InChI: InChI=1S/C16H23NO3/c1-4-17(11(2)10-18)16(19)14-8-12-6-5-7-13(12)9-15(14)20-3/h8-9,11,18H,4-7,10H2,1-3H3
• InChIKey: OORVXHGVAYDYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-ethyl-N-(1-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-ethyl-N-(2-hydroxy-1-methylethyl)-6-methoxyindane-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2045333
• LogD (pH = 7.4): 2.2045336
• Log P: 2.2045336
• 摩尔折射率: 79.7339 cm^3
• 极化性: 30.149296 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.08
• LOG S: -3.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5