7-(3-chlorophenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 613368
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(c2nc(C(O)C)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1cccc(n1)C(O)C
• InChI: InChI=1S/C22H21ClN2O3/c1-14(26)19-6-3-7-21(24-19)25-8-9-28-22-17(13-25)10-16(12-20(22)27)15-4-2-5-18(23)11-15/h2-7,10-12,14,26-27H,8-9,13H2,1H3
• InChIKey: UUQDDXMOZJURHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.158304
• LogD (pH = 7.4): 4.6684537
• Log P: 4.683943
• 摩尔折射率: 110.4595 cm^3
• 极化性: 43.336708 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 2.8
• LOG S: -4.48
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3