1-[4-(1H-indol-3-yl)butan-2-yl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 393697
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H31N3O2/c1-19(10-11-21-17-26-24-9-4-3-8-23(21)24)27-13-12-25(29)28(15-14-27)18-20-6-5-7-22(16-20)30-2/h3-9,16-17,19,26H,10-15,18H2,1-2H3
• InChIKey: SJAYSYNPFYWTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-indol-3-yl)butan-2-yl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(1H-indol-3-yl)butan-2-yl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-(3-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9491457
• LogD (pH = 7.4): 2.6769285
• Log P: 3.913892
• 摩尔折射率: 120.9684 cm^3
• 极化性: 48.027653 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.16
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6