N,N-dimethyl-4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-carboxamide

• ChemBase编号: 650959
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-21-17-13-27-18-7-5-4-6-15(18)12-16(17)19(22-14)24-8-10-25(11-9-24)20(26)23(2)3/h4-7H,8-13H2,1-3H3
• InChIKey: QLWPKEXDGVBCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4644809
• LogD (pH = 7.4): 2.5216305
• Log P: 2.5224102
• 摩尔折射率: 105.113 cm^3
• 极化性: 39.09862 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -4.35
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1