6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 856962
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(=O)c2ncccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C27H29N3O4/c1-33-23-11-7-10-22(16-23)20-34-24-17-29(15-13-21-8-3-2-4-9-21)26(31)19-30(18-24)27(32)25-12-5-6-14-28-25/h2-12,14,16,24H,13,15,17-20H2,1H3
• InChIKey: WKLCBADLCVDFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(2-pyridinylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43059
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.978997
• LogD (pH = 7.4): 2.9790115
• Log P: 2.9790118
• 摩尔折射率: 129.2892 cm^3
• 极化性: 49.874733 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.14
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7