N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 529647
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1)c1cnsn1
• InChI: InChI=1S/C22H23N5O3S/c28-21-20(6-2-4-12-24-21)27(22(29)19-13-25-31-26-19)14-16-7-9-18(10-8-16)30-15-17-5-1-3-11-23-17/h1,3,5,7-11,13,20H,2,4,6,12,14-15H2,(H,24,28)/t20-/m0/s1
• InChIKey: MYSIEZDOFPFCEH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.998669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1437793
• LogD (pH = 7.4): 2.1515527
• Log P: 2.1516538
• 摩尔折射率: 117.0341 cm^3
• 极化性: 44.34107 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7