6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 433400
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: N1(C(=O)c2nsnc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)c1cnsn1
• InChI: InChI=1S/C20H26N4O4S/c1-14(2)9-23-10-17(28-13-15-5-4-6-16(7-15)27-3)11-24(12-19(23)25)20(26)18-8-21-29-22-18/h4-8,14,17H,9-13H2,1-3H3
• InChIKey: UUKRFGLNWMRMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-(1,2,5-thiadiazol-3-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431265
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8103046
• LogD (pH = 7.4): 1.8103046
• Log P: 1.8103046
• 摩尔折射率: 110.5989 cm^3
• 极化性: 41.89961 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -2.1
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5