1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 850087
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: N1(CC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C29H33N3O2S/c33-29(32-12-5-11-31(13-14-32)26-16-22-6-1-2-7-23(22)17-26)20-30-18-24-8-3-4-9-27(24)34-28(19-30)25-10-15-35-21-25/h1-4,6-10,15,21,26,28H,5,11-14,16-20H2
• InChIKey: PEWNWPPEOSPTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31555632
• LogD (pH = 7.4): 2.9746935
• Log P: 4.2883906
• 摩尔折射率: 141.4466 cm^3
• 极化性: 54.697376 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4