3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 697090
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N1CCCOCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCOCCC1)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O4S/c1-22-18-6-5-16(29(26,27)24-10-2-3-11-24)15-17(18)21-19(22)7-8-20(25)23-9-4-13-28-14-12-23/h5-6,15H,2-4,7-14H2,1H3
• InChIKey: KOYLSFXYNVLUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-1-(1,4-oxazepan-4-yl)propan-1-one
• 别名: 1-methyl-2-[3-(1,4-oxazepan-4-yl)-3-oxopropyl]-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36432666
• LogD (pH = 7.4): 0.3720572
• Log P: 0.3721567
• 摩尔折射率: 110.247 cm^3
• 极化性: 44.244816 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.57
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4