N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 568141
• 分子式: C26H29N5O5S3
• 平均质量: 587.73396
• 单一同位素质量: 587.13308205
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1cccc2c1nsn2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H29N5O5S3/c1-17-23(37-16-28-17)11-13-36-21-10-9-18(14-22(21)35-2)15-31(20-7-3-4-12-27-26(20)32)39(33,34)24-8-5-6-19-25(24)30-38-29-19/h5-6,8-10,14,16,20H,3-4,7,11-13,15H2,1-2H3,(H,27,32)/t20-/m0/s1
• InChIKey: OUWKFQLKUFNWBK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• Log P: 3.4721642
• 摩尔折射率: 149.7835 cm^3
• 极化性: 59.05233 Å^3
• 极化表面积: 123.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 13.030804
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.470909
• LogD (pH = 7.4): 3.4721475

Provided by Chembridge

• Log P: 4.14
• LOG S: -4.03
• 极化表面积: 123.61 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 9
• 质子供体: 1