6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,4-diazepan-2-one

• ChemBase编号: 365972
• 分子式: C23H29N3O4S2
• 平均质量: 475.62406
• 单一同位素质量: 475.15994842
• SMILES: N1(C(=O)CN(C(=O)CSc2nc(cs2)C)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C23H29N3O4S2/c1-16-14-31-23(24-16)32-15-22(28)26-11-20(30-13-17-6-7-17)10-25(21(27)12-26)9-18-4-3-5-19(8-18)29-2/h3-5,8,14,17,20H,6-7,9-13,15H2,1-2H3
• InChIKey: DFXBASMLRRBYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.54241
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1899333
• LogD (pH = 7.4): 2.1899729
• Log P: 2.1899734
• 摩尔折射率: 125.4006 cm^3
• 极化性: 48.8472 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 4.69
• LOG S: -3.04
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8