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

• ChemBase编号: 533028
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCC1Oc2c(c4cncnc4)cccc2C1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)NCC1Oc2c(C1)cccc2c1cncnc1
• InChI: InChI=1S/C26H24N4O2/c31-26(22-9-4-8-21-20-6-1-2-10-23(20)30-24(21)22)29-14-18-11-16-5-3-7-19(25(16)32-18)17-12-27-15-28-13-17/h1-3,5-7,10,12-13,15,18,22,30H,4,8-9,11,14H2,(H,29,31)
• InChIKey: PRVBRKFBULTYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(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-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-{[7-(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: 15.166902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5511441
• LogD (pH = 7.4): 3.551161
• Log P: 3.5511613
• 摩尔折射率: 122.7955 cm^3
• 极化性: 49.412697 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: 3.42
• LOG S: -6.93
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4