(4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol

• ChemBase编号: 456833
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c12cc(C(c3cnccc3)O)ccc1OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C18H22N2O2/c1-2-8-20-9-10-22-17-6-5-14(11-16(17)13-20)18(21)15-4-3-7-19-12-15/h3-7,11-12,18,21H,2,8-10,13H2,1H3
• InChIKey: MHEBKTJZAPMSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• 别名: (4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.490653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20025274
• LogD (pH = 7.4): 1.6039792
• Log P: 2.2639947
• 摩尔折射率: 87.3093 cm^3
• 极化性: 33.995575 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.5
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2