6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 486483
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC=C)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33N3O5/c1-3-9-26-13-20(11-23(26)29)25(31)28-15-22(33-17-18-7-8-18)14-27(24(30)16-28)12-19-5-4-6-21(10-19)32-2/h3-6,10,18,20,22H,1,7-9,11-17H2,2H3
• InChIKey: JJMLSVYYARPIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• 别名: 4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -0.89

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.400923
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70141655
• LogD (pH = 7.4): 0.7014167
• Log P: 0.7014167
• 摩尔折射率: 123.4815 cm^3
• 极化性: 47.912933 Å^3
• 极化表面积: 79.39 Å^2