6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 343765
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C29H33N3O5/c1-35-23-11-7-10-22(16-23)20-36-24-17-31(15-14-21-8-3-2-4-9-21)27(33)19-32(18-24)29(34)28-25-12-5-6-13-26(25)37-30-28/h2-4,7-11,16,24H,5-6,12-15,17-20H2,1H3
• InChIKey: NMRORKHBPLFKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430532
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7775774
• LogD (pH = 7.4): 3.7775774
• Log P: 3.7775774
• 摩尔折射率: 140.4018 cm^3
• 极化性: 53.260273 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.93
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7