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

• ChemBase编号: 464338
• 分子式: C31H33N3O4S
• 平均质量: 543.67642
• 单一同位素质量: 543.21917755
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc2c1cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H33N3O4S/c1-21-29(39-20-33-21)15-17-38-27-14-13-22(18-28(27)37-2)19-34(26-12-5-6-16-32-30(26)35)31(36)25-11-7-9-23-8-3-4-10-24(23)25/h3-4,7-11,13-14,18,20,26H,5-6,12,15-17,19H2,1-2H3,(H,32,35)/t26-/m0/s1
• InChIKey: UULLIYZCZXEOFC-SANMLTNESA-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]naphthalene-1-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]naphthalene-1-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 13.949855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.561366
• LogD (pH = 7.4): 4.5626054
• Log P: 4.5626216
• 摩尔折射率: 152.6718 cm^3
• 极化性: 59.547997 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: 4.86
• LOG S: -5.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8