6-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 565044
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c12c(nsn1)ccc(c2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H20N4O2S/c1-18(9-14(19)8-15-4-5-20-10-14)7-11-2-3-12-13(6-11)17-21-16-12/h2-3,6,15,19H,4-5,7-10H2,1H3
• InChIKey: VJPNMXQSECHIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2927885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.976463
• LogD (pH = 7.4): -1.3170049
• Log P: 0.7688015
• 摩尔折射率: 82.7341 cm^3
• 极化性: 33.158806 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: 0.31
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4