1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 837667
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-18(26-20(21-14)25-2)19(24)23-9-5-8-22(10-11-23)17-12-15-6-3-4-7-16(15)13-17/h3-4,6-7,17H,5,8-13H2,1-2H3
• InChIKey: AGKQGNFNKWEUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41177678
• LogD (pH = 7.4): 2.1538734
• Log P: 2.7402885
• 摩尔折射率: 103.7132 cm^3
• 极化性: 39.49441 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3