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

• ChemBase编号: 638497
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1cc(OCC(=O)N)ccc1)CCCC2
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H23N3O3/c23-21(26)13-28-16-5-3-4-15(11-16)22(27)24-12-14-8-9-20-18(10-14)17-6-1-2-7-19(17)25-20/h3-5,8-11,25H,1-2,6-7,12-13H2,(H2,23,26)(H,24,27)
• InChIKey: UBYJYAZIRJUQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445817
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6005144
• LogD (pH = 7.4): 2.6005147
• Log P: 2.6005147
• 摩尔折射率: 107.6159 cm^3
• 极化性: 41.83815 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.36
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6