N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 743644
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CCC(NC(=O)C2Cc3c(OCC2)cccc3)CC1)c1occc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-20(16-9-13-27-18-5-2-1-4-15(18)14-16)22-17-7-10-23(11-8-17)21(25)19-6-3-12-26-19/h1-6,12,16-17H,7-11,13-14H2,(H,22,24)
• InChIKey: AJVOUYIKBXQYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.983914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5521996
• LogD (pH = 7.4): 1.5521998
• Log P: 1.5521998
• 摩尔折射率: 100.7753 cm^3
• 极化性: 38.492096 Å^3

Provided by Chembridge

• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.59