6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 362713
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C(=O)CCc2sccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C26H31N3O5S/c1-18-24(19(2)34-27-18)17-33-22-14-28(13-20-6-4-7-21(12-20)32-3)26(31)16-29(15-22)25(30)10-9-23-8-5-11-35-23/h4-8,11-12,22H,9-10,13-17H2,1-3H3
• InChIKey: XBSAMGKZNHQHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-[3-(2-thienyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5552297
• LogD (pH = 7.4): 2.5552645
• Log P: 2.555265
• 摩尔折射率: 133.9426 cm^3
• 极化性: 51.03781 Å^3
• 极化表面积: 85.11 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: 4.13
• LOG S: -4.04
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8