3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide

• ChemBase编号: 435383
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: c12c(OC(CN(C1)CCC(=O)N(CC1OCCCC1)C)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CCC(=O)N(CC2CCCCO2)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-15-12-23(13-16-11-17(21)6-7-19(16)26-15)9-8-20(24)22(2)14-18-5-3-4-10-25-18/h6-7,11,15,18H,3-5,8-10,12-14H2,1-2H3
• InChIKey: AWOKLVSTISWTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8060505
• LogD (pH = 7.4): 2.4545538
• Log P: 2.8246293
• 摩尔折射率: 103.5738 cm^3
• 极化性: 40.621777 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5