(3R,4S)-4-[4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 753144
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C24H31N3O3/c1-18-3-9-21(10-4-18)25-15-19-5-7-20(8-6-19)24(29)27-12-2-11-26(13-14-27)22-16-30-17-23(22)28/h3-10,22-23,25,28H,2,11-17H2,1H3/t22-,23-/m0/s1
• InChIKey: ULDFJLBOKQMERM-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34103838
• LogD (pH = 7.4): 1.8757623
• Log P: 2.099922
• 摩尔折射率: 120.4001 cm^3
• 极化性: 45.45028 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.71
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5