3-(carbamoylmethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase编号: 691047
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O4/c21-19(23)13-26-17-6-3-5-16(11-17)20(24)22-12-14-8-9-25-18-7-2-1-4-15(18)10-14/h1-7,11,14H,8-10,12-13H2,(H2,21,23)(H,22,24)
• InChIKey: PJWOQRUARDSDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.474354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.752403
• LogD (pH = 7.4): 1.7524033
• Log P: 1.7524033
• 摩尔折射率: 97.5749 cm^3
• 极化性: 37.486088 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 6