4-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 467463
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)Cc1cc2c(OCO2)cc1)Cc1nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1Cc1csc(n1)C)OCc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O4S/c1-17-26-20(15-33-17)10-28-12-21(30-14-18-4-6-25-7-5-18)11-27(13-24(28)29)9-19-2-3-22-23(8-19)32-16-31-22/h2-8,15,21H,9-14,16H2,1H3
• InChIKey: DSRZEMZXFQMPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.80386484
• LogD (pH = 7.4): 1.5701656
• Log P: 1.5921386
• 摩尔折射率: 123.0077 cm^3
• 极化性: 48.072735 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 2.8
• LOG S: -0.55
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7