(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 705923
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(COCC1)CO)OC
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C17H24N4O3/c1-23-17-3-2-14(6-16(17)9-21-13-18-12-19-21)7-20-4-5-24-11-15(8-20)10-22/h2-3,6,12-13,15,22H,4-5,7-11H2,1H3
• InChIKey: HWUAJFBISYONFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.939998
• LogD (pH = 7.4): -0.20203839
• Log P: 0.36796823
• 摩尔折射率: 103.6782 cm^3
• 极化性: 35.139587 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.89
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6