1-cyclohexyl-3-(cyclopropylmethyl)-5-(3-oxopiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 833155
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CC(=O)NCC1)c2)CC1CC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-20-14-24(11-10-23-20)21(28)16-8-9-18-19(12-16)25(13-15-6-7-15)22(29)26(18)17-4-2-1-3-5-17/h8-9,12,15,17H,1-7,10-11,13-14H2,(H,23,27)
• InChIKey: SOSATXQOBXRQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(3-oxopiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(3-oxopiperazine-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(3-oxopiperazin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.363638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8364402
• LogD (pH = 7.4): 1.8364397
• Log P: 1.8364402
• 摩尔折射率: 108.8891 cm^3
• 极化性: 41.425114 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.89
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 4