6-(cyclopropylmethoxy)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 476367
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H34N2O5/c1-29(2,34)14-13-21-9-11-24(12-10-21)28(33)31-18-26(36-20-22-7-8-22)17-30(27(32)19-31)16-23-5-4-6-25(15-23)35-3/h4-6,9-12,15,22,26,34H,7-8,16-20H2,1-3H3
• InChIKey: KIRCDWKEAMHEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.709582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9819226
• LogD (pH = 7.4): 2.9819226
• Log P: 2.9819226
• 摩尔折射率: 135.8973 cm^3
• 极化性: 52.85363 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.49
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8