N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 431318
• 分子式: C26H23ClN4O2
• 平均质量: 458.93942
• 单一同位素质量: 458.15095368
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1)cccc3
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)C1CCCc2c1[nH]c1c2cccc1)c1cncnc1
• InChI: InChI=1S/C26H23ClN4O2/c27-22-10-15(17-11-28-14-29-12-17)8-16-9-18(33-25(16)22)13-30-26(32)21-6-3-5-20-19-4-1-2-7-23(19)31-24(20)21/h1-2,4,7-8,10-12,14,18,21,31H,3,5-6,9,13H2,(H,30,32)
• InChIKey: OJLUCAMLEAYOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.60335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1551814
• LogD (pH = 7.4): 4.1552057
• Log P: 4.155206
• 摩尔折射率: 127.6003 cm^3
• 极化性: 51.255302 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -7.51
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4