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

• ChemBase编号: 354429
• 分子式: C33H35N3O4
• 平均质量: 537.6487
• 单一同位素质量: 537.26275662
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C33H35N3O4/c37-31-9-5-19-35(31)27-14-12-24(13-15-27)33(39)36(30-8-3-4-18-34-32(30)38)22-23-10-16-28(17-11-23)40-29-20-25-6-1-2-7-26(25)21-29/h1-2,6-7,10-17,29-30H,3-5,8-9,18-22H2,(H,34,38)/t30-/m0/s1
• InChIKey: ZFCZCTLXPHAVFZ-PMERELPUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 153.918 cm^3
• 极化性: 58.862225 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 13.7040615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2366486
• LogD (pH = 7.4): 4.2366486
• Log P: 4.2366486

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 5.25
• LOG S: -7.0