4-(3-chlorothiophene-2-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 319598
• 分子式: C24H25ClN4O2S
• 平均质量: 468.9989
• 单一同位素质量: 468.13867474
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H25ClN4O2S/c25-20-6-14-32-23(20)24(30)29-12-13-31-21-5-4-18(15-19(21)17-29)16-27-8-10-28(11-9-27)22-3-1-2-7-26-22/h1-7,14-15H,8-13,16-17H2
• InChIKey: XEFDVECRPAUBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorothiophene-2-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorothiophene-2-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-chloro-2-thienyl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.224254
• LogD (pH = 7.4): 3.9597158
• Log P: 4.239863
• 摩尔折射率: 128.9792 cm^3
• 极化性: 48.64355 Å^3
• 极化表面积: 48.91 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: 3.56
• LOG S: -4.65
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4