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

• ChemBase编号: 316702
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(CCN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N3O2/c32-28(29-16-14-22-18-30-25-12-6-5-11-24(22)25)15-17-31-19-23-10-4-7-13-26(23)33-27(20-31)21-8-2-1-3-9-21/h1-13,18,27,30H,14-17,19-20H2,(H,29,32)
• InChIKey: TWWMFMKWFYNMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.650057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6720684
• LogD (pH = 7.4): 3.4070294
• Log P: 4.6133122
• 摩尔折射率: 131.3347 cm^3
• 极化性: 52.194374 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 4.94
• LOG S: -5.94
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7