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

• ChemBase编号: 766822
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCC(=O)N)CC1CC1
• Canonical SMILES: NC(=O)CCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c22-19(26)10-11-23-20(27)15-8-9-17-18(12-15)24(13-14-6-7-14)21(28)25(17)16-4-2-1-3-5-16/h8-9,12,14,16H,1-7,10-11,13H2,(H2,22,26)(H,23,27)
• InChIKey: AKNMTXWDYQTNHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.309834 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.450048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7976255
• LogD (pH = 7.4): 1.7976257
• Log P: 1.7976258
• 摩尔折射率: 105.7641 cm^3

Provided by Chembridge

• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.33