4-(furan-3-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 525641
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cocc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cocc1)c1cccnc1
• InChI: InChI=1S/C19H18N2O3/c22-18-9-16(15-2-1-4-20-10-15)8-17-12-21(5-7-24-19(17)18)11-14-3-6-23-13-14/h1-4,6,8-10,13,22H,5,7,11-12H2
• InChIKey: HENUMPXWZBZOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(furan-3-ylmethyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-furylmethyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3297132
• LogD (pH = 7.4): 2.496639
• Log P: 2.5761526
• 摩尔折射率: 91.1811 cm^3
• 极化性: 36.277214 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.45
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3