[4-(3,5-dichloro-4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 773605
• 分子式: C18H17Cl2NO3
• 平均质量: 366.23848
• 单一同位素质量: 365.05854877
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C18H17Cl2NO3/c1-11-15(19)7-13(8-16(11)20)18(23)21-4-5-24-17-3-2-12(10-22)6-14(17)9-21/h2-3,6-8,22H,4-5,9-10H2,1H3
• InChIKey: DLHWBDOMPYIHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3,5-dichloro-4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-(3,5-dichloro-4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: [4-(3,5-dichloro-4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.620676
• LogD (pH = 7.4): 3.620676
• Log P: 3.620676
• 摩尔折射率: 95.5033 cm^3
• 极化性: 36.232845 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2