7-(1-benzothiophen-3-yl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 581974
• 分子式: C31H30N2O4S
• 平均质量: 526.6459
• 单一同位素质量: 526.19262845
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)Cc2oc(cc2)COC)csc2c1cccc2
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C31H30N2O4S/c1-34-20-26-10-9-25(37-26)19-33-13-15-36-31-23(18-33)16-22(28-21-38-30-8-3-2-7-27(28)30)17-29(31)35-14-11-24-6-4-5-12-32-24/h2-10,12,16-17,21H,11,13-15,18-20H2,1H3
• InChIKey: LCKKRFVEAOPMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-9-[2-(2-pyridinyl)ethoxy]-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): 3.7235703
• LogD (pH = 7.4): 5.2262797
• Log P: 5.356808
• 摩尔折射率: 149.1154 cm^3
• 极化性: 60.105522 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.93
• LOG S: -7.04
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8