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

• ChemBase编号: 438492
• 分子式: C28H33N3O4S
• 平均质量: 507.64432
• 单一同位素质量: 507.21917755
• SMILES: N(C(=O)c1ccc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H33N3O4S/c1-19-7-10-22(11-8-19)28(33)31(23-6-4-5-14-29-27(23)32)17-21-9-12-24(25(16-21)34-3)35-15-13-26-20(2)30-18-36-26/h7-12,16,18,23H,4-6,13-15,17H2,1-3H3,(H,29,32)/t23-/m0/s1
• InChIKey: SEKSILFZFNLJII-QHCPKHFHSA-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)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-methyl-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.839169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.085311
• LogD (pH = 7.4): 4.08655
• Log P: 4.086566
• 摩尔折射率: 141.2628 cm^3
• 极化性: 53.825527 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.05
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8