methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 777862
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CCC(=O)OC)[nH]c2c(c1)cccc2
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N3O6/c1-33-20-8-5-6-18(12-20)17-35-21-14-28(11-10-25(31)34-2)24(30)16-29(15-21)26(32)23-13-19-7-3-4-9-22(19)27-23/h3-9,12-13,21,27H,10-11,14-17H2,1-2H3
• InChIKey: VKXRVAIAXYUFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-{4-(1H-indol-2-ylcarbonyl)-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 12.312662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6773527
• LogD (pH = 7.4): 1.6773481
• Log P: 1.6773528
• 摩尔折射率: 128.9676 cm^3
• 极化性: 50.841667 Å^3
• 极化表面积: 101.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.93
• 极化表面积: 101.17 Å^2
• 可自由旋转的化学键: 7