3-[(7-chloro-1-methyl-1H-indol-2-yl)formamido]-N-cyclohexylpropanamide

• ChemBase编号: 845697
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCCC(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C19H24ClN3O2/c1-23-16(12-13-6-5-9-15(20)18(13)23)19(25)21-11-10-17(24)22-14-7-3-2-4-8-14/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: XATNILRCAYYOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-chloro-1-methyl-1H-indol-2-yl)formamido]-N-cyclohexylpropanamide
• IUPAC传统名: 3-[(7-chloro-1-methylindol-2-yl)formamido]-N-cyclohexylpropanamide
• 别名: 7-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-1-methyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Log P: 2.825046
• 摩尔折射率: 99.2157 cm^3
• 极化性: 39.068096 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.9350605
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8250458
• LogD (pH = 7.4): 2.825046

Provided by Chembridge

• Log P: 2.51
• LOG S: -3.98
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2