N-{[4-(hydroxymethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 424285
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(=O)(NCc1ccc(cc1)CO)C1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21NO3/c21-13-15-7-5-14(6-8-15)12-20-19(22)17-9-10-23-18-4-2-1-3-16(18)11-17/h1-8,17,21H,9-13H2,(H,20,22)
• InChIKey: OHCUGQDGIXSMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[4-(hydroxymethyl)benzyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.854878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3412015
• LogD (pH = 7.4): 2.3412018
• Log P: 2.3412018
• 摩尔折射率: 89.4201 cm^3
• 极化性: 34.576954 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 1.93
• LOG S: -3.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4