N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 851788
• 分子式: C28H30N2O3S
• 平均质量: 474.6144
• 单一同位素质量: 474.19771383
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(s1)C)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N2O3S/c1-19-9-14-26(34-19)28(32)30(25-8-4-5-15-29-27(25)31)18-20-10-12-23(13-11-20)33-24-16-21-6-2-3-7-22(21)17-24/h2-3,6-7,9-14,24-25H,4-5,8,15-18H2,1H3,(H,29,31)/t25-/m0/s1
• InChIKey: OQLDHQJLFUNTOL-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-5-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.759529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4666114
• LogD (pH = 7.4): 5.4666114
• Log P: 5.4666114
• 摩尔折射率: 134.99 cm^3
• 极化性: 51.459953 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.31
• LOG S: -6.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6