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

• ChemBase编号: 658329
• 分子式: C27H35N5O4S
• 平均质量: 525.6629
• 单一同位素质量: 525.24097563
• SMILES: N(C(=O)CCn1nc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C27H35N5O4S/c1-19-9-13-31(30-19)14-10-26(33)32(22-6-4-5-12-28-27(22)34)17-21-7-8-23(24(16-21)35-3)36-15-11-25-20(2)29-18-37-25/h7-9,13,16,18,22H,4-6,10-12,14-15,17H2,1-3H3,(H,28,34)/t22-/m0/s1
• InChIKey: WYGVPROUGPTHKR-QFIPXVFZSA-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)-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-3-(3-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.679416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1874578
• LogD (pH = 7.4): 2.1897585
• Log P: 2.189788
• 摩尔折射率: 153.2443 cm^3
• 极化性: 54.56324 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.43
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10