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

• ChemBase编号: 593244
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O4/c24-21(18-12-19(27-15-18)14-23-6-9-25-10-7-23)22-13-16-5-8-26-20-4-2-1-3-17(20)11-16/h1-4,12,15-16H,5-11,13-14H2,(H,22,24)
• InChIKey: NTFSNVLSINOCPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.920803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6910194
• LogD (pH = 7.4): 2.0159662
• Log P: 2.0221767
• 摩尔折射率: 103.213 cm^3
• 极化性: 39.482777 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5