3-{1-[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylformamido}propanamide

• ChemBase编号: 364549
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCC(=O)N)C)c2)CC1CC1
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C22H30N4O3/c1-24(12-11-20(23)27)21(28)16-9-10-18-19(13-16)25(14-15-7-8-15)22(29)26(18)17-5-3-2-4-6-17/h9-10,13,15,17H,2-8,11-12,14H2,1H3,(H2,23,27)
• InChIKey: ZKPJVFDRCSDRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-N-methylformamido}propanamide
• IUPAC传统名: 3-{1-[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-1,3-benzodiazol-5-yl]-N-methylformamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.553839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0213017
• LogD (pH = 7.4): 2.0213017
• Log P: 2.0213017
• 摩尔折射率: 110.6608 cm^3
• 极化性: 42.145477 Å^3
• 极化表面积: 86.95 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.02
• 极化表面积: 90.33 Å^2
• 可自由旋转的化学键: 7