1-benzyl-6-(cyclopropylmethoxy)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-2-one

• ChemBase编号: 512611
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(=O)N(CC(C1)OCC1CC1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCC1CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C24H29N5O3S/c1-27-17-25-26-24(27)33-23-10-9-20(32-23)12-28-13-21(31-16-19-7-8-19)14-29(22(30)15-28)11-18-5-3-2-4-6-18/h2-6,9-10,17,19,21H,7-8,11-16H2,1H3
• InChIKey: QVUBCJRVQZUCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-(cyclopropylmethoxy)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-6-(cyclopropylmethoxy)-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,4-diazepan-2-one
• 别名: 1-benzyl-6-(cyclopropylmethoxy)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8941469
• LogD (pH = 7.4): 2.5279388
• Log P: 2.546644
• 摩尔折射率: 129.4695 cm^3
• 极化性: 49.387413 Å^3
• 极化表面积: 76.63 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: 7
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.24
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9