6-methoxy-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 462060
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N(Cc2nc(no2)C)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C16H19N3O3/c1-10-17-15(22-18-10)9-19(2)16(20)13-7-11-5-4-6-12(11)8-14(13)21-3/h7-8H,4-6,9H2,1-3H3
• InChIKey: KQCNHFLUSPPNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
• 别名: 6-methoxy-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indane-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2000442
• LogD (pH = 7.4): 2.2000442
• Log P: 2.2000442
• 摩尔折射率: 83.4543 cm^3
• 极化性: 30.513628 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4