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

• ChemBase编号: 595912
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1CNCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC1CNCC1
• InChI: InChI=1S/C19H22ClN3O2/c20-16-1-2-17(22-10-16)14-7-15-12-23(11-13-3-4-21-9-13)5-6-25-19(15)18(24)8-14/h1-2,7-8,10,13,21,24H,3-6,9,11-12H2
• InChIKey: IDHGMCGPJAVBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.450805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.905777
• LogD (pH = 7.4): -0.512269
• Log P: 1.2480075
• 摩尔折射率: 98.7625 cm^3
• 极化性: 39.85945 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 1.74
• LOG S: -2.3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 3