(1R,2R,4R)-N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 320768
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: [C@@H]1([C@H]2C=C[C@@H](C1)C2)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H32N2O2/c1-2-3-7-20-16-25(15-19-6-4-5-8-22(19)27-20)12-11-24-23(26)21-14-17-9-10-18(21)13-17/h4-6,8-10,17-18,20-21H,2-3,7,11-16H2,1H3,(H,24,26)/t17-,18+,20?,21-/m1/s1
• InChIKey: RPMYKIBYBSBCIF-CLXQFRTISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.826687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9242101
• LogD (pH = 7.4): 3.5339866
• Log P: 3.852868
• 摩尔折射率: 109.6461 cm^3
• 极化性: 42.623825 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.49
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5