7-(1-benzothiophen-3-yl)-4-(1-ethylpiperidin-4-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 822147
• 分子式: C25H30N2O2S
• 平均质量: 422.5829
• 单一同位素质量: 422.20279921
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)C2CCN(CC2)CC)csc2c1cccc2
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1csc2c1cccc2
• InChI: InChI=1S/C25H30N2O2S/c1-3-26-10-8-20(9-11-26)27-12-13-29-25-19(16-27)14-18(15-23(25)28-2)22-17-30-24-7-5-4-6-21(22)24/h4-7,14-15,17,20H,3,8-13,16H2,1-2H3
• InChIKey: GROFNXLGASARCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(1-ethylpiperidin-4-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(1-ethylpiperidin-4-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(1-ethyl-4-piperidinyl)-9-methoxy-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): -0.0883552
• LogD (pH = 7.4): 2.3041995
• Log P: 4.3346395
• 摩尔折射率: 124.2341 cm^3
• 极化性: 50.719193 Å^3
• 极化表面积: 24.94 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: 5.31
• LOG S: -4.14
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2