N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 511453
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(NC1(COC)CCCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H25NO3/c1-21-13-18(9-4-5-10-18)19-17(20)15-8-11-22-16-7-3-2-6-14(16)12-15/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,20)
• InChIKey: LGBYVBCEYSKBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.615573
• LogD (pH = 7.4): 2.6155734
• Log P: 2.6155734
• 摩尔折射率: 85.3379 cm^3
• 极化性: 33.543915 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.52
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4