7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 391796
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1CC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC1CC1
• InChI: InChI=1S/C18H19ClN2O2/c19-15-3-4-16(20-9-15)13-7-14-11-21(10-12-1-2-12)5-6-23-18(14)17(22)8-13/h3-4,7-9,12,22H,1-2,5-6,10-11H2
• InChIKey: UTWOAZPSYOCFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.469298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2079186
• LogD (pH = 7.4): 2.9334567
• Log P: 3.3236969
• 摩尔折射率: 90.4299 cm^3
• 极化性: 36.490402 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.97
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3