4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 465715
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)Cc2ncccc2)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C26H27N3O5S/c1-18(30)24-11-20(17-35-24)26(32)29-14-23(34-16-19-6-5-8-22(10-19)33-2)13-28(25(31)15-29)12-21-7-3-4-9-27-21/h3-11,17,23H,12-16H2,1-2H3
• InChIKey: QCOSYWNINUHTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-[(5-acetyl-3-thienyl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.763028
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8388171
• LogD (pH = 7.4): 1.8562735
• Log P: 1.856501
• 摩尔折射率: 131.6767 cm^3
• 极化性: 50.487892 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.77
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7