N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase编号: 413481
• 分子式: C28H35N3O6S
• 平均质量: 541.659
• 单一同位素质量: 541.22465686
• SMILES: c1(CC(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(c(c2)OC)OCCc2cscc2)OC)c(onc1C)C
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)Cc2c(C)noc2C)cc(c1OCCc1ccsc1)OC
• InChI: InChI=1S/C28H35N3O6S/c1-18-22(19(2)37-30-18)15-26(32)31(23-7-5-6-10-29-28(23)33)16-21-13-24(34-3)27(25(14-21)35-4)36-11-8-20-9-12-38-17-20/h9,12-14,17,23H,5-8,10-11,15-16H2,1-4H3,(H,29,33)/t23-/m0/s1
• InChIKey: NJNKUQSNZAHDBD-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-2-(3,5-dimethyl-4-isoxazolyl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.434988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9489079
• LogD (pH = 7.4): 2.9489543
• Log P: 2.9489553
• 摩尔折射率: 145.3308 cm^3
• 极化性: 55.32061 Å^3
• 极化表面积: 103.13 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: 3.04
• LOG S: -4.18
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 9