N-cyclobutyl-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]morpholine-2-carboxamide

• ChemBase编号: 835435
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(C(=O)NC2CCC2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)CN1CCOc2c(C1)cccc2)NC1CCC1
• InChI: InChI=1S/C20H27N3O4/c24-19(14-22-8-10-26-17-7-2-1-4-15(17)12-22)23-9-11-27-18(13-23)20(25)21-16-5-3-6-16/h1-2,4,7,16,18H,3,5-6,8-14H2,(H,21,25)
• InChIKey: NEKBZKRSZFNIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]morpholine-2-carboxamide
• IUPAC传统名: N-cyclobutyl-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]morpholine-2-carboxamide
• 别名: N-cyclobutyl-4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.815008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48759416
• LogD (pH = 7.4): 0.4565616
• Log P: 0.502145
• 摩尔折射率: 100.2306 cm^3
• 极化性: 39.258522 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4