N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(oxan-2-ylmethoxy)acetamide

• ChemBase编号: 860219
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C1(N(C(=O)COCC2OCCCC2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)COCC1CCCCO1
• InChI: InChI=1S/C18H25NO3/c1-19(16-10-14-6-2-3-7-15(14)11-16)18(20)13-21-12-17-8-4-5-9-22-17/h2-3,6-7,16-17H,4-5,8-13H2,1H3
• InChIKey: MRPNTXKWOHGDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(oxan-2-ylmethoxy)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(oxan-2-ylmethoxy)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.813374
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.21889
• LogD (pH = 7.4): 2.21889
• Log P: 2.21889
• 摩尔折射率: 85.9158 cm^3
• 极化性: 33.557816 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5