2-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-3-methoxyphenol

• ChemBase编号: 528639
• 分子式: C18H20ClNO3
• 平均质量: 333.8093
• 单一同位素质量: 333.11317119
• SMILES: c1(CN2Cc3c(OC(C2)C)ccc(c3)Cl)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CC(C)Oc2c(C1)cc(Cl)cc2)O
• InChI: InChI=1S/C18H20ClNO3/c1-12-9-20(10-13-8-14(19)6-7-17(13)23-12)11-15-16(21)4-3-5-18(15)22-2/h3-8,12,21H,9-11H2,1-2H3
• InChIKey: UTRTZRDUOPOLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.733691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1017056
• LogD (pH = 7.4): 3.5964699
• Log P: 3.7014678
• 摩尔折射率: 91.3752 cm^3
• 极化性: 35.578064 Å^3
• 极化表面积: 41.93 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: 4.48
• LOG S: -3.07
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2