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

• ChemBase编号: 362722
• 分子式: C24H29N3O5S3
• 平均质量: 535.69916
• 单一同位素质量: 535.12693404
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1sccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1cccs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H29N3O5S3/c1-17-22(34-16-26-17)10-12-32-20-9-8-18(14-21(20)31-2)15-27(19-6-3-4-11-25-24(19)28)35(29,30)23-7-5-13-33-23/h5,7-9,13-14,16,19H,3-4,6,10-12,15H2,1-2H3,(H,25,28)/t19-/m0/s1
• InChIKey: PBKZMTABURKXPD-IBGZPJMESA-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]thiophene-2-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]thiophene-2-sulfonamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.140755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2737179
• LogD (pH = 7.4): 3.2749565
• Log P: 3.2749732
• 摩尔折射率: 135.5668 cm^3
• 极化性: 53.27595 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.34
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8