6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2,3,4-trimethoxybenzoyl)-1,4-diazepan-2-one

• ChemBase编号: 332431
• 分子式: C30H33FN2O7
• 平均质量: 552.5906232
• 单一同位素质量: 552.22717963
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C30H33FN2O7/c1-36-22-11-9-20(10-12-22)15-32-16-23(40-19-21-7-5-6-8-25(21)31)17-33(18-27(32)34)30(35)24-13-14-26(37-2)29(39-4)28(24)38-3/h5-14,23H,15-19H2,1-4H3
• InChIKey: ZEGOLOOXIVYOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2,3,4-trimethoxybenzoyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2,3,4-trimethoxybenzoyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(2,3,4-trimethoxybenzoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388556
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1918607
• LogD (pH = 7.4): 3.1918607
• Log P: 3.1918607
• 摩尔折射率: 146.6691 cm^3
• 极化性: 56.201965 Å^3
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.56
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 6