N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 563204
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(non1)ccc(c2)CN1CCC(CNC(=O)c2occc2)(O)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1(O)CCCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H22N4O4/c24-18(17-3-1-10-26-17)20-13-19(25)6-2-8-23(9-7-19)12-14-4-5-15-16(11-14)22-27-21-15/h1,3-5,10-11,25H,2,6-9,12-13H2,(H,20,24)
• InChIKey: HSHGCBWEVILJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-4-azepanyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.835719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9551092
• LogD (pH = 7.4): -0.21308175
• Log P: 0.9601401
• 摩尔折射率: 99.391 cm^3
• 极化性: 38.440674 Å^3
• 极化表面积: 104.63 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: 7
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.63
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 5