N-[5-(dimethylamino)-2-methylphenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 515144
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1C)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: CN(c1ccc(c(c1)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-14-5-6-15(21(2)3)11-16(14)20-19(25)23-8-4-7-22(9-10-23)17-12-26-13-18(17)24/h5-6,11,17-18,24H,4,7-10,12-13H2,1-3H3,(H,20,25)/t17-,18-/m0/s1
• InChIKey: VRZZRBINDJCRIB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethylamino)-2-methylphenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[5-(dimethylamino)-2-methylphenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• 别名: N-[5-(dimethylamino)-2-methylphenyl]-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.263598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85913783
• LogD (pH = 7.4): 0.7789568
• Log P: 1.064239
• 摩尔折射率: 104.4836 cm^3
• 极化性: 39.055454 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 3