4-chloro-2-[(1E)-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)prop-1-en-1-yl]phenol

• ChemBase编号: 603847
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: c1(/C=C(/CN2CC(CN(C)C)COCC2)\C)c(ccc(c1)Cl)O
• Canonical SMILES: CN(CC1COCCN(C1)C/C(=C/c1cc(Cl)ccc1O)/C)C
• InChI: InChI=1S/C18H27ClN2O2/c1-14(8-16-9-17(19)4-5-18(16)22)10-21-6-7-23-13-15(12-21)11-20(2)3/h4-5,8-9,15,22H,6-7,10-13H2,1-3H3/b14-8+
• InChIKey: ZHEXAWQNAMZTSC-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(1E)-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)prop-1-en-1-yl]phenol
• IUPAC传统名: 4-chloro-2-[(1E)-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)prop-1-en-1-yl]phenol
• 别名: 4-chloro-2-((1E)-3-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-2-methylprop-1-en-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.735902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4663917
• LogD (pH = 7.4): 0.7395206
• Log P: 1.8831434
• 摩尔折射率: 97.638 cm^3
• 极化性: 37.735443 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.95
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5