N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 332699
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)C(N1CCCC1)c1cnccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H31FN4O2/c29-24-11-3-2-10-23(24)26-20-32(19-22-8-1-4-12-25(22)35-26)17-14-31-28(34)27(33-15-5-6-16-33)21-9-7-13-30-18-21/h1-4,7-13,18,26-27H,5-6,14-17,19-20H2,(H,31,34)
• InChIKey: MTPQKHXSWZFGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.569767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6276111
• LogD (pH = 7.4): 3.215822
• Log P: 3.5503042
• 摩尔折射率: 134.1587 cm^3
• 极化性: 51.990993 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -3.98
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7