5-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 462620
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(oc(cc1)COC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21NO4/c1-21-12-15-6-7-17(23-15)18(20)19-11-13-8-9-22-16-5-3-2-4-14(16)10-13/h2-7,13H,8-12H2,1H3,(H,19,20)
• InChIKey: CHQDTPPYQJXPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.873906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0950584
• LogD (pH = 7.4): 2.0950582
• Log P: 2.0950584
• 摩尔折射率: 87.0404 cm^3
• 极化性: 33.16639 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.74
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5