(3R,4S)-4-[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 411562
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H24N2O4/c1-13-9-15-10-14(3-4-18(15)25-13)19(23)21-6-2-5-20(7-8-21)16-11-24-12-17(16)22/h3-4,9-10,16-17,22H,2,5-8,11-12H2,1H3/t16-,17-/m0/s1
• InChIKey: AJHASOSTIJPTCP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2-methyl-1-benzofuran-5-yl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9384815
• LogD (pH = 7.4): 0.54166186
• Log P: 0.747934
• 摩尔折射率: 94.5433 cm^3
• 极化性: 37.257664 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 2