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

• ChemBase编号: 503352
• 分子式: C33H34N4O3
• 平均质量: 534.64806
• 单一同位素质量: 534.26309097
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C33H34N4O3/c38-32-31(11-3-4-16-34-32)37(33(39)28-10-5-7-25(19-28)22-36-18-6-17-35-36)23-24-12-14-29(15-13-24)40-30-20-26-8-1-2-9-27(26)21-30/h1-2,5-10,12-15,17-19,30-31H,3-4,11,16,20-23H2,(H,34,38)/t31-/m0/s1
• InChIKey: WHJANOXAUYWFEE-HKBQPEDESA-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]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.767423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.060079
• LogD (pH = 7.4): 5.0602007
• Log P: 5.060202
• 摩尔折射率: 166.5598 cm^3
• 极化性: 59.19165 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -7.41
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8