6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 584827
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)CN(Cc2n(c3ncccc3)ccc2)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H32N4O3/c1-33-24-8-4-6-22(14-24)15-30-18-25(34-20-21-10-11-21)17-29(19-27(30)32)16-23-7-5-13-31(23)26-9-2-3-12-28-26/h2-9,12-14,21,25H,10-11,15-20H2,1H3
• InChIKey: MCTNOEHDPJQRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3803246
• LogD (pH = 7.4): 3.4212205
• Log P: 3.479986
• 摩尔折射率: 141.8499 cm^3
• 极化性: 51.072433 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -2.1
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8