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

• ChemBase编号: 666673
• 分子式: C28H33ClN2O5
• 平均质量: 513.02502
• 单一同位素质量: 512.20779985
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)CC1CCCO1
• InChI: InChI=1S/C28H33ClN2O5/c1-18-22-12-20(29)7-8-23(22)30-26(18)27(32)31(14-21-5-4-10-35-21)13-19-6-9-24(33-3)25(11-19)36-17-28(2)15-34-16-28/h6-9,11-12,21,30H,4-5,10,13-17H2,1-3H3
• InChIKey: ZEQHGICSFGGVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.457652
• LogD (pH = 7.4): 4.457652
• Log P: 4.457652
• 摩尔折射率: 139.7151 cm^3
• 极化性: 54.973827 Å^3
• 极化表面积: 73.02 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: 4.51
• LOG S: -6.47
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8