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

• ChemBase编号: 464201
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCc1occc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1ccco1
• InChI: InChI=1S/C17H19NO3/c19-17(18-9-7-15-5-3-10-20-15)14-8-11-21-16-6-2-1-4-13(16)12-14/h1-6,10,14H,7-9,11-12H2,(H,18,19)
• InChIKey: LZANJXZCTYTOOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.831312 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.141247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2287579
• LogD (pH = 7.4): 2.2287579
• Log P: 2.2287579
• 摩尔折射率: 79.8605 cm^3

Provided by Chembridge

• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.55