4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide

• ChemBase编号: 846384
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1ccc(C(=O)Nc2cc3c(cc2)COC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C22H24N2O2/c25-22(23-20-7-6-18-13-26-14-19(18)10-20)17-4-1-15(2-5-17)11-24-12-16-3-8-21(24)9-16/h1-2,4-7,10,16,21H,3,8-9,11-14H2,(H,23,25)/t16-,21-/m0/s1
• InChIKey: NKMJYBJHGDWILH-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.870618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11805447
• LogD (pH = 7.4): 1.5616893
• Log P: 3.4351046
• 摩尔折射率: 104.8081 cm^3
• 极化性: 39.53162 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4