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

• ChemBase编号: 439736
• 分子式: C28H33N3O5S
• 平均质量: 523.64372
• 单一同位素质量: 523.21409217
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccccc1OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H33N3O5S/c1-19-26(37-18-30-19)13-15-36-24-12-11-20(16-25(24)35-3)17-31(22-9-6-7-14-29-27(22)32)28(33)21-8-4-5-10-23(21)34-2/h4-5,8,10-12,16,18,22H,6-7,9,13-15,17H2,1-3H3,(H,29,32)/t22-/m0/s1
• InChIKey: OKKNHLSUBGPRDX-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4142182
• LogD (pH = 7.4): 3.4154575
• Log P: 3.4154735
• 摩尔折射率: 142.6848 cm^3
• 极化性: 54.599392 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.48
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8