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

• ChemBase编号: 529320
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C27H29N3O6/c1-34-22-9-5-6-19(12-22)18-36-23-15-29(11-10-26(32)35-2)25(31)17-30(16-23)27(33)24-13-20-7-3-4-8-21(20)14-28-24/h3-9,12-14,23H,10-11,15-18H2,1-2H3
• InChIKey: QRVMUVYCKOVQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.428629
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.816225
• LogD (pH = 7.4): 1.816244
• Log P: 1.8162442
• 摩尔折射率: 131.9249 cm^3
• 极化性: 52.245037 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.81
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 7