5-chloro-3-methyl-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 461837
• 分子式: C28H34ClN3O4
• 平均质量: 512.04026
• 单一同位素质量: 511.22378426
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C28H34ClN3O4/c1-20-25-17-22(29)6-9-26(25)30-27(20)28(33)32(19-24-3-2-13-35-24)18-21-4-7-23(8-5-21)36-16-12-31-10-14-34-15-11-31/h4-9,17,24,30H,2-3,10-16,18-19H2,1H3
• InChIKey: MHFREDCVGLDISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0021381
• LogD (pH = 7.4): 4.119792
• Log P: 4.193002
• 摩尔折射率: 142.1639 cm^3
• 极化性: 55.817307 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.25
• LOG S: -5.2
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 9