5-chloro-N-cyclopropyl-3-methyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 431989
• 分子式: C25H27ClN2O3
• 平均质量: 438.94648
• 单一同位素质量: 438.17102041
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3(COC3)C)cc2)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1
• InChI: InChI=1S/C25H27ClN2O3/c1-16-21-11-18(26)5-10-22(21)27-23(16)24(29)28(19-6-7-19)12-17-3-8-20(9-4-17)31-15-25(2)13-30-14-25/h3-5,8-11,19,27H,6-7,12-15H2,1-2H3
• InChIKey: SGIRVKYFKXKYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclopropyl-3-methyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-cyclopropyl-3-methyl-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-N-cyclopropyl-3-methyl-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.662299
• LogD (pH = 7.4): 4.6622987
• Log P: 4.662299
• 摩尔折射率: 122.2084 cm^3
• 极化性: 48.07215 Å^3
• 极化表面积: 54.56 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: 4.39
• LOG S: -6.43
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7