6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 689802
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cscn1
• InChI: InChI=1S/C21H25N3O4S/c1-27-17-4-2-3-16(7-17)8-23-9-18(28-12-15-5-6-15)10-24(11-20(23)25)21(26)19-13-29-14-22-19/h2-4,7,13-15,18H,5-6,8-12H2,1H3
• InChIKey: YZKVDCIPPWYREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(1,3-thiazol-4-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6229194
• LogD (pH = 7.4): 1.6229199
• Log P: 1.6229199
• 摩尔折射率: 109.2289 cm^3
• 极化性: 41.984493 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.66
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6