2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 335098
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: N1(CC(=O)N2CCC(CC2)c2ccncc2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C26H29N3O2S/c1-19-2-3-24-23(14-19)15-28(16-25(31-24)22-8-13-32-18-22)17-26(30)29-11-6-21(7-12-29)20-4-9-27-10-5-20/h2-5,8-10,13-14,18,21,25H,6-7,11-12,15-17H2,1H3
• InChIKey: OOHQNAYLRLLDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 7-methyl-4-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-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): 2.325618
• LogD (pH = 7.4): 3.7191186
• Log P: 3.8354595
• 摩尔折射率: 127.8536 cm^3
• 极化性: 49.3896 Å^3
• 极化表面积: 45.67 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: 4.32
• LOG S: -5.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4