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

• ChemBase编号: 713769
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1CCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC1CCC1
• InChI: InChI=1S/C19H21ClN2O2/c20-16-4-5-17(21-10-16)14-8-15-12-22(11-13-2-1-3-13)6-7-24-19(15)18(23)9-14/h4-5,8-10,13,23H,1-3,6-7,11-12H2
• InChIKey: DZIVZZIHNFGWMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.479028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4340297
• LogD (pH = 7.4): 3.196247
• Log P: 3.7483873
• 摩尔折射率: 95.0309 cm^3
• 极化性: 38.333553 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: 3.34
• LOG S: -3.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3