4-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 856257
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c27-23(12-5-7-18-15-25-22-11-2-1-10-21(18)22)26(17-20-9-6-14-28-20)16-19-8-3-4-13-24-19/h1-4,8,10-11,13,15,20,25H,5-7,9,12,14,16-17H2
• InChIKey: QXFXHFMGFNHPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: 4-(1H-indol-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2284796
• LogD (pH = 7.4): 3.245937
• Log P: 3.2461646
• 摩尔折射率: 109.4579 cm^3
• 极化性: 43.831684 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8