4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 631935
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H27N3O5/c1-13-9-17-18(27-8-7-26-17)10-14(13)20-19(24)22-4-2-3-21(5-6-22)15-11-25-12-16(15)23/h9-10,15-16,23H,2-8,11-12H2,1H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: WPNYSUVDPCTBNM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.423223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3925633
• LogD (pH = 7.4): 0.18510996
• Log P: 0.4693277
• 摩尔折射率: 101.0124 cm^3
• 极化性: 38.589138 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 2