N-{2-[(1-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]phenyl}benzamide

• ChemBase编号: 194260
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: C(=O)(c1c(NC(=O)c2ccccc2)cccc1)NC(C(=O)NCCCn1cncc1)Cc1ccccc1
• Canonical SMILES: O=C(C(NC(=O)c1ccccc1NC(=O)c1ccccc1)Cc1ccccc1)NCCCn1ccnc1
• InChI: InChI=1S/C29H29N5O3/c35-27(23-12-5-2-6-13-23)32-25-15-8-7-14-24(25)28(36)33-26(20-22-10-3-1-4-11-22)29(37)31-16-9-18-34-19-17-30-21-34/h1-8,10-15,17,19,21,26H,9,16,18,20H2,(H,31,37)(H,32,35)(H,33,36)
• InChIKey: CTXLGUVDOXLXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]phenyl}benzamide
• IUPAC传统名: N-{2-[(1-{[3-(imidazol-1-yl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]phenyl}benzamide

登记号

• PubChem SID: 164250170
• PubChem CID: 3145244

理论计算性质

• Acid pKa: 10.557632
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3433013
• LogD (pH = 7.4): 3.8071887
• Log P: 3.876141
• 摩尔折射率: 144.2889 cm^3
• 极化性: 54.028545 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds