N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 384983
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCCN1Cc2c(OC(C1)C)cccc2)cccc3
• Canonical SMILES: CC1CN(CCNC(=O)C2CCCc3c2[nH]c2c3cccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-17-15-28(16-18-7-2-5-12-23(18)30-17)14-13-26-25(29)21-10-6-9-20-19-8-3-4-11-22(19)27-24(20)21/h2-5,7-8,11-12,17,21,27H,6,9-10,13-16H2,1H3,(H,26,29)
• InChIKey: BUYCTCTVLCYXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.387845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0864012
• LogD (pH = 7.4): 3.6466208
• Log P: 3.9142375
• 摩尔折射率: 119.0077 cm^3
• 极化性: 47.28674 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 4.47
• LOG S: -5.54
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4