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

• ChemBase编号: 782353
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: N(C(=O)c1cnccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccnc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H30N4O4S/c1-18-24(35-17-29-18)10-13-34-22-9-8-19(14-23(22)33-2)16-30(21-7-3-4-12-28-25(21)31)26(32)20-6-5-11-27-15-20/h5-6,8-9,11,14-15,17,21H,3-4,7,10,12-13,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: WGAYFDOYDXQZLD-NRFANRHFSA-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]pyridine-3-carboxamide
• 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]pyridine-3-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.525227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3493586
• LogD (pH = 7.4): 2.3553946
• Log P: 2.3554723
• 摩尔折射率: 134.0647 cm^3
• 极化性: 51.188343 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.77
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8