(2E)-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 516815
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: N(C(=O)/C=C/c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC2(COC2)C)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)/C=C/c1cccs1)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C25H30N2O4S/c1-25(16-30-17-25)18-31-20-7-4-6-19(14-20)15-27(22-9-2-3-12-26-24(22)29)23(28)11-10-21-8-5-13-32-21/h4-8,10-11,13-14,22H,2-3,9,12,15-18H2,1H3,(H,26,29)/b11-10+/t22-/m0/s1
• InChIKey: AQLWAJMIRLMLBS-NEQMZLFVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.979816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.435683
• LogD (pH = 7.4): 3.4356833
• Log P: 3.4356835
• 摩尔折射率: 125.5136 cm^3
• 极化性: 48.366985 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.87
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8