N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 481828
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)NCCN2Cc3c(OC(C2)C)ccc(c3)C)cc1
• Canonical SMILES: CC1CN(CCNC(=O)c2ccc(cc2)N2CCCC2=O)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C24H29N3O3/c1-17-5-10-22-20(14-17)16-26(15-18(2)30-22)13-11-25-24(29)19-6-8-21(9-7-19)27-12-3-4-23(27)28/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: OBCMTOQTROWPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.846421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97250444
• LogD (pH = 7.4): 2.488855
• Log P: 2.7202594
• 摩尔折射率: 117.4932 cm^3
• 极化性: 44.869484 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5