N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 740074
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCc1c[nH]c3c1cccc3)C)ccc(c2)C
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C24H29N3O2/c1-17-7-9-23-20(13-17)16-27(15-18(2)29-23)12-11-25-24(28)10-8-19-14-26-22-6-4-3-5-21(19)22/h3-7,9,13-14,18,26H,8,10-12,15-16H2,1-2H3,(H,25,28)
• InChIKey: VQUNGJBCZKICGX-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]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.723122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0263674
• LogD (pH = 7.4): 3.617228
• Log P: 3.9149761
• 摩尔折射率: 116.3579 cm^3
• 极化性: 46.180164 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -4.87
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6