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

• ChemBase编号: 822926
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3OS/c1-14-20-18(13-24-14)19(23)22-8-4-7-21(9-10-22)17-11-15-5-2-3-6-16(15)12-17/h2-3,5-6,13,17H,4,7-12H2,1H3
• InChIKey: KWXDVNXPEIWPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23275912
• LogD (pH = 7.4): 1.5403136
• Log P: 2.4588153
• 摩尔折射率: 97.4698 cm^3
• 极化性: 36.94916 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2