3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)benzamide

• ChemBase编号: 320558
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1cc(N3C(=O)NCC3)ccc1)CCCC2
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C23H24N4O2/c28-22(16-4-3-5-17(13-16)27-11-10-24-23(27)29)25-14-15-8-9-21-19(12-15)18-6-1-2-7-20(18)26-21/h3-5,8-9,12-13,26H,1-2,6-7,10-11,14H2,(H,24,29)(H,25,28)
• InChIKey: BAPDDUUUMZCSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)benzamide
• IUPAC传统名: 3-(2-oxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
• 别名: 3-(2-oxoimidazolidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.557041
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.907527
• LogD (pH = 7.4): 2.9075272
• Log P: 2.9075272
• 摩尔折射率: 112.8292 cm^3
• 极化性: 43.3993 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.53
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4