7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 489373
• 分子式: C29H31ClN2O4
• 平均质量: 507.02044
• 单一同位素质量: 506.19723516
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cnccc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cccnc1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C29H31ClN2O4/c1-29(2)16-22(8-11-36-29)28(33)32-10-12-34-27-24(18-32)13-23(21-6-3-7-25(30)14-21)15-26(27)35-19-20-5-4-9-31-17-20/h3-7,9,13-15,17,22H,8,10-12,16,18-19H2,1-2H3
• InChIKey: FSMVFCQSKVLAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(pyridin-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-(pyridin-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-(3-pyridinylmethoxy)-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): 4.47116
• LogD (pH = 7.4): 4.5300784
• Log P: 4.5308976
• 摩尔折射率: 140.0337 cm^3
• 极化性: 55.71305 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -6.52
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5